(3S)-3-amino-3-{cyclopropyl[(4-ethoxyphenyl)methyl]carbamoyl}propanoic acid

• ChemBase ID: 466537
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)OCC)[C@H](CC(=O)O)N
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)[C@H](CC(=O)O)N)C1CC1
• InChI: InChI=1S/C16H22N2O4/c1-2-22-13-7-3-11(4-8-13)10-18(12-5-6-12)16(21)14(17)9-15(19)20/h3-4,7-8,12,14H,2,5-6,9-10,17H2,1H3,(H,19,20)/t14-/m0/s1
• InChIKey: XPWGZCQGHKMSIW-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-{cyclopropyl[(4-ethoxyphenyl)methyl]carbamoyl}propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-{cyclopropyl[(4-ethoxyphenyl)methyl]carbamoyl}propanoic acid
• Synonyms: (3S)-3-amino-4-[cyclopropyl(4-ethoxybenzyl)amino]-4-oxobutanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6610708
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4568459
• LogD (pH = 7.4): -1.4814167
• Log P: -1.4541581
• Molar Refractivity: 81.1839 cm^3
• Polarizability: 31.95982 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.18
• LOG S: -1.74
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 8