Name: (S)-N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid Hydrate
SKU: 113231-05-3

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Basic Information

Molecular Structure:
CAS No.:	113231-05-3
Name:	(S)-N-(5-Amino-1-Carboxypentyl)Iminodiacetic Acid Hydrate
Article Data:	13

Formula:	C₁₀H₁₈N₂O₆
Molecular Weight:	262.263
Synonyms:	N-(5-Amino-1-carboxypentyl)iminodiacetic Acid;
Density:	1.389 g/cm³
Melting Point:	537.8 °C at 760 mmHg
Boiling Point:	537.8oC at 760 mmHg
Flash Point:	279 °C
PSA:	141.16000
LogP:	-0.25990

Synthetic route

: 113231-04-2
Nα,Nα-bis(carboxymethyl)-Nε-(benzyloxycarbonyl)-L-lysine

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
With palladium 10% on activated carbon; hydrogen In methanol at 20℃; for 12h;	79%
With sodium hydroxide; hydrogen; palladium on activated charcoal at 20℃; under 760 Torr; for 6h;	76%
With 10% Pd/C; hydrogen In methanol at 20℃; under 750.075 Torr; for 12h;	75%

: 205379-08-4
Nα,Nα-bis[(tert-butyloxycarbonyl)methyl]-L-lysine tert-butyl ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
With ethandithiol; chlorotriisopropylsilane; phenol; trifluoroacetic acid at 20℃; for 4h;
With ethandithiol; chlorotriisopropylsilane; phenol; trifluoroacetic acid In water at 20℃; for 4h;

: 1155-64-2
N6-[(benzyloxy)carbonyl]-L-lysine

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaOH / H2O / 0 - 50 °C 2: H2 / Pd-on-charcoal / methanol; H2O / 2 h / 20 °C / 760.05 Torr View Scheme
Multi-step reaction with 2 steps 1: aq. NaOH / 14 h / 20 - 80 °C 2: H2 / Pd/C / aq. methanol / 7 h View Scheme
Multi-step reaction with 2 steps 1: 89 percent / aq. NaOH / 20 - 50 °C 2: 76 percent / aq. NaOH; H2 / 10 percent Pd/C / 6 h / 20 °C / 760 Torr View Scheme

: 205379-07-3
Nα,Nα-bis[(tert-butyloxycarbonyl)methyl]-Nε-benzyloxycarbonyl-L-lysine tert-butyl ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 94 percent / H2 / Pd/C / methanol / 6 h / 20 °C 2: phenol; triisopropylsilane; ethanedithiol / trifluoroacetic acid / H2O / 4 h / 20 °C View Scheme
Multi-step reaction with 2 steps 1: 94 percent / Pd/C; H2 / methanol / 6 h / 20 °C 2: PhOH; ethanedithiol; TIS / aq. TFA / 4 h / 20 °C View Scheme

: 24424-99-5
di-tert-butyl dicarbonate

: 121-44-8
triethylamine

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1.8C6H15N*C15H26N2O8

Conditions

Conditions	Yield
In tetrahydrofuran; water at 20℃; for 16h; Inert atmosphere;	100%

...Expand

: 67-56-1
methanol

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: Nα.Nα-bis(methoxycarbonyl methyl)-L-lysinate methyl ester dichlorohydride

Conditions

Conditions	Yield
With hydrogenchloride In water at 70℃; for 24h;	100%
With hydrogenchloride at 70℃; for 24h;	100%

: 39782-75-7
tetracosanoic acid N-hydroxysuccinimide ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1038738-85-0
2-(bis-carboxymethyl-amino)-6-tetracosanoylamino-hexanoic acid

Conditions

Conditions	Yield
With N-ethyl-N,N-diisopropylamine In water; N,N-dimethyl-formamide at 20℃; for 12h;	92%

: 1353990-68-7
carbonic acid 6-azido-hexyl ester 4-nitro-phenyl ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1374766-04-7
C17H29N5O8

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide for 16h; Inert atmosphere;	88.5%

: 501-53-1
benzyl chloroformate

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 113231-04-2
Nα,Nα-bis(carboxymethyl)-Nε-(benzyloxycarbonyl)-L-lysine

Conditions

Conditions	Yield
With sodium hydrogencarbonate In diethyl ether; water at 20℃; Cooling with ice;	78%

: 146064-06-4
N-succinimidyl 10,12-pentacosadiynoic acid ester

: 113231-05-3
N,N-bis(carboxymethyl)-L-lysine

: 1108712-97-5
N(6)-pentacosa-10,12-diynoyl-N(2),N(2)-bis(carboxymethyl)lysine

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide at 20℃;	76%
With triethylamine In water; N,N-dimethyl-formamide at 20℃; for 12h;	6.3 g
With triethylamine In water; N,N-dimethyl-formamide	6.3 g
With triethylamine In water; N,N-dimethyl-formamide at 20℃; for 12h;	6.3 g

Raw Materials

205379-08-4

1155-64-2

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Specification

The L-Lysine,N²,N²-bis(carboxymethyl)-, with the CAS registry number of 113231-05-3, is also known as N-(5-Amino-1-carboxypentyl)iminodiacetic Acid. Its molecular formula is C₁₀H₁₈N₂O₆ and molecular weight is 262.26. What's more, its systematic name is N²,N²-Bis(carboxymethyl)-D-lysine. In addition, it must be stored in airtight containers and placed in a dry, cool place. Besides, you should ensure the work place is well-ventilated.

Physical properties about the L-Lysine,N²,N²-bis(carboxymethyl)- are: (1)ACD/LogP: -1.77; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -5.75; (4)ACD/LogD (pH 7.4): -5.78; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 85.38 Å²; (13)Index of Refraction: 1.551; (14)Molar Refractivity: 60.28 cm³; (15)Molar Volume: 188.7 cm³; (16)Surface Tension: 70.7 dyne/cm; (17)Density: 1.389 g/cm³; (18)Flash Point: 279 °C; (19)Enthalpy of Vaporization: 89.12 kJ/mol; (20)Boiling Point: 537.8 °C at 760 mmHg; (21)Vapour Pressure: 5.41E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CN([C@@H](C(=O)O)CCCCN)CC(=O)O
(2) InChI: InChI=1/C10H18N2O6/c11-4-2-1-3-7(10(17)18)12(5-8(13)14)6-9(15)16/h7H,1-6,11H2,(H,13,14)(H,15,16)(H,17,18)/t7-/m1/s1
(3) InChIKey: SYFQYGMJENQVQT-SSDOTTSWBY