(3S)-3-amino-3-{[(3-chlorophenyl)methyl](propyl)carbamoyl}propanoic acid

• ChemBase ID: 477881
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: C(=O)(N(Cc1cc(Cl)ccc1)CCC)[C@H](CC(=O)O)N
• Canonical SMILES: CCCN(C(=O)[C@H](CC(=O)O)N)Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H19ClN2O3/c1-2-6-17(14(20)12(16)8-13(18)19)9-10-4-3-5-11(15)7-10/h3-5,7,12H,2,6,8-9,16H2,1H3,(H,18,19)/t12-/m0/s1
• InChIKey: KHZWMHXZFHACGG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-{[(3-chlorophenyl)methyl](propyl)carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-{[(3-chlorophenyl)methyl](propyl)carbamoyl}propanoic acid
• Synonyms: (3S)-3-amino-4-[(3-chlorobenzyl)(propyl)amino]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7117994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.63853204
• LogD (pH = 7.4): -0.6624534
• Log P: -0.63541025
• Molar Refractivity: 76.8383 cm^3
• Polarizability: 30.210058 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.51
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 7