(3S)-3-amino-3-{[2-(3-phenylpropoxy)phenyl]carbamoyl}propanoic acid

• ChemBase ID: 484413
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)[C@H](CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)Nc1ccccc1OCCCc1ccccc1)N
• InChI: InChI=1S/C19H22N2O4/c20-15(13-18(22)23)19(24)21-16-10-4-5-11-17(16)25-12-6-9-14-7-2-1-3-8-14/h1-5,7-8,10-11,15H,6,9,12-13,20H2,(H,21,24)(H,22,23)/t15-/m0/s1
• InChIKey: MVNRTUPDKUSRET-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-{[2-(3-phenylpropoxy)phenyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-{[2-(3-phenylpropoxy)phenyl]carbamoyl}propanoic acid
• Synonyms: (3S)-3-amino-4-oxo-4-{[2-(3-phenylpropoxy)phenyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3169775
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.24976195
• LogD (pH = 7.4): 0.21037984
• Log P: 0.25016084
• Molar Refractivity: 95.2418 cm^3
• Polarizability: 36.653 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.49
• LOG S: -2.59
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9