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

• ChemBase ID: 763323
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)[C@H](CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)N(C(C)C)Cc1cccc(c1)C)N
• InChI: InChI=1S/C15H22N2O3/c1-10(2)17(15(20)13(16)8-14(18)19)9-12-6-4-5-11(3)7-12/h4-7,10,13H,8-9,16H2,1-3H3,(H,18,19)/t13-/m0/s1
• InChIKey: YUPASGFDTUQCID-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.856907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8363828
• LogD (pH = 7.4): -0.85807353
• Log P: -0.8317109
• Molar Refractivity: 76.9695 cm^3
• Polarizability: 30.072796 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.65
• LOG S: -1.99
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 6