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CAS No.: | 154212-61-0 |
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Name: | (S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid |
Article Data: | 11 |
Molecular Structure: | |
Formula: | C14H23N3O3S |
Molecular Weight: | 313.421 |
Synonyms: | N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine; |
EINECS: | 680-588-9 |
Density: | 1.193 g/cm3 |
Boiling Point: | 532.573 °C at 760 mmHg |
Flash Point: | 275.89 °C |
PSA: | 110.77000 |
LogP: | 2.90800 |
N-((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
Stage #1: N-((N-methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)carbonyl)-L-valine methyl ester With lithium hydroxide In tetrahydrofuran; water at 20℃; for 1.5h; Stage #2: With hydrogenchloride; water In tetrahydrofuran | 93% |
With lithium hydroxide In 1,4-dioxane for 0.5h; Ambient temperature; | |
With lithium hydroxide; water In 1,4-dioxane at 25℃; for 1h; |
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
With NaH In tetrahydrofuran; water; toluene | 83% |
With NaH In tetrahydrofuran; methanol; isopropyl alcohol | 24% |
With NaH In tetrahydrofuran | |
In tetrahydrofuran; water; acetonitrile |
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine
phenol
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
With hydrogenchloride In tetrahydrofuran; water; toluene | 82% |
(S)-3-methyl-2-[(2,2,2-trichloroethoxy)carbonylamino]butyric acid
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
With triethylamine In tetrahydrofuran at 50 - 60℃; for 6h; Green chemistry; | 81% |
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine
phenol
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
With sodium hydroxide In tetrahydrofuran; n-heptane; water; toluene | 78% |
L-valine methylester hydrochloride
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: 4-methylmorpholine / CH2Cl2 / Ambient temperature 2: DMAP, Et3N / tetrahydrofuran / 2 h / Heating 3: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature View Scheme |
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: DMAP, Et3N / tetrahydrofuran / 2 h / Heating 2: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature View Scheme | |
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; 1,1'-carbonyldiimidazole 2: sodium hydroxide; methanol View Scheme | |
Multi-step reaction with 2 steps 1: N-ethyl-N,N-diisopropylamine; 1,1'-carbonyldiimidazole 2: sodium hydroxide / methanol View Scheme |
N-<<(4-nitrophenyl)oxy>carbonyl>-L-valine methyl ester
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: DMAP, Et3N / tetrahydrofuran / 2 h / Heating 2: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature View Scheme |
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
Multi-step reaction with 3 steps 1: H2O / 1 h 2: DMAP, Et3N / tetrahydrofuran / 2 h / Heating 3: 0.50 M aq. LiOH / dioxane / 0.5 h / Ambient temperature View Scheme |
tert-butyl methyl ether
(2S)-3-Methyl-2-(phenoxycarbonyl)aminobutyric acid
N-methyl-N-<(2-isopropyl-4-thiazolyl)methyl>amine
N-((N-Methyl-N-((2-isopropyl-4-thiazolyl)methyl)amino)-carbonyl)-L-valine
Conditions | Yield |
---|---|
With hydrogenchloride; NaH In tetrahydrofuran; water; toluene |
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Systematic Name: N-(Methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-D-valine
Synonyms of (S)-2-(3-((2-Isopropylthiazol-4-yl)methyl)-3-methylureido)-3-methylbutanoic acid (CAS NO.154212-61-0): N-[2-Isopropylthiazol-4-ylmethyl(methyl)carbamoyl]-L-valine
CAS NO: 154212-61-0
Molecular Formula: C14H23N3O3S
Molecular Weight: 313.42
Molecular Structure:
H bond acceptors: 6
H bond donors: 2
Freely Rotating Bonds: 6
Polar Surface Area: 110.77 Å2
Index of Refraction: 1.545
Molar Refractivity: 83.088 cm3
Molar Volume: 262.635 cm3
Surface Tension: 47.697 dyne/cm
Density: 1.193 g/cm3
Flash Point: 275.89 °C
Enthalpy of Vaporization: 85.085 kJ/mol
Boiling Point: 532.573 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C
SMILES: O=C(O)[C@H](NC(=O)N(Cc1nc(sc1)C(C)C)C)C(C)C
InChI: InChI=1/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m1/s1
InChIKey: OSQWRZICKAOBFA-LLVKDONJBM
Std. InChI: InChI=1S/C14H23N3O3S/c1-8(2)11(13(18)19)16-14(20)17(5)6-10-7-21-12(15-10)9(3)4/h7-9,11H,6H2,1-5H3,(H,16,20)(H,18,19)/t11-/m1/s1
Std. InChIKey: OSQWRZICKAOBFA-LLVKDONJSA-N