Name: (2R,4S)-4-nitrobenzyl 4-Mercapto-2-((sulfaMoylaMino)Methyl)pyrrolidine-1-carboxylate
SKU: 148017-03-2

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Basic Information

Molecular Structure:
CAS No.:	148017-03-2
Name:	(2R,4S)-4-nitrobenzyl 4-Mercapto-2-((sulfaMoylaMino)Methyl)pyrrolidine-1-carboxylate
Article Data:	11

Formula:	C₁₃H₁₈N₄O₆S₂
Molecular Weight:	390.441
Synonyms:	4-Nitrobenzyl (2S,4S)-2-[(sulfamoylamino)methyl]-4-sulfanyl-1-pyrrolidinecarboxylate;4-Nitrobenzyl (2S,4S)-2-[(sulfamoylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate;
EINECS:	604-618-7
Density:	1.54 g/cm³
Boiling Point:	624.895 °C at 760 mmHg
Flash Point:	331.725 °C
PSA:	194.73000
LogP:	3.03030

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Specification

The Side Chain for Dornipenem, with the CAS registry number 148017-03-2, is also known as 4-Nitrobenzyl (2S,4S)-2-[(sulfamoylamino)methyl]-4-sulfanylpyrrolidine-1-carboxylate. This chemical's molecular formula is C₁₃H₁₈N₄O₆S₂ and molecular weight is 390.44. What's more, both its IUPAC name and systematic name are the same which is called 4-Nitrobenzyl (2S,4S)-2-[(sulfamoylamino)methyl]-4-sulfanyl-1-pyrrolidinecarboxylate.

Physical properties about Side Chain for Dornipenem are: (1)ACD/LogP: -0.002; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.00; (4)ACD/LogD (pH 7.4): 0.00; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 23.76; (8)ACD/KOC (pH 7.4): 23.72; (9)#H bond acceptors: 10; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 7; (12) Polar Surface Area: 194.73 Å²; (13)Index of Refraction: 1.653; (14)Molar Refractivity: 92.803 cm³; (15)Molar Volume: 253.525 cm³; (16)Polarizability: 36.79×10^-24cm³; (17)Surface Tension: 76.636 dyne/cm; (18)Density: 1.54 g/cm³; (19)Flash Point: 331.725 °C; (20)Enthalpy of Vaporization: 92.527 kJ/mol; (21)Boiling Point: 624.895 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCc1ccc([N+]([O-])=O)cc1)N2[C@H](CNS(=O)(=O)N)C[C@H](S)C2
(2) InChI: InChI=1S/C13H18N4O6S2/c14-25(21,22)15-6-11-5-12(24)7-16(11)13(18)23-8-9-1-3-10(4-2-9)17(19)20/h1-4,11-12,15,24H,5-8H2,(H2,14,21,22)/t11-,12-/m0/s1
(3) InChIKey: DDRZZODIXUNVIF-RYUDHWBXSA-N