(3S)-3-amino-3-{[2-(phenylsulfanyl)ethyl](propan-2-yl)carbamoyl}propanoic acid

• ChemBase ID: 852035
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: C(=O)(N(C(C)C)CCSc1ccccc1)[C@H](CC(=O)O)N
• Canonical SMILES: CC(N(C(=O)[C@H](CC(=O)O)N)CCSc1ccccc1)C
• InChI: InChI=1S/C15H22N2O3S/c1-11(2)17(15(20)13(16)10-14(18)19)8-9-21-12-6-4-3-5-7-12/h3-7,11,13H,8-10,16H2,1-2H3,(H,18,19)/t13-/m0/s1
• InChIKey: ZIFJIYLTQKMDNF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-{[2-(phenylsulfanyl)ethyl](propan-2-yl)carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-{isopropyl[2-(phenylsulfanyl)ethyl]carbamoyl}propanoic acid
• Synonyms: (3S)-3-amino-4-{isopropyl[2-(phenylthio)ethyl]amino}-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6919734
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.90259975
• LogD (pH = 7.4): -0.9267731
• Log P: -0.8996532
• Molar Refractivity: 84.3668 cm^3
• Polarizability: 33.199524 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.78
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 8