methyl (2S)-2-[3-(cyclopentylcarbamoyl)-N-methylpropanamido]propanoate

• ChemBase ID: 621729
• Molecular Formular: C14H24N2O4
• Molecular Mass: 284.35136
• Monoisotopic Mass: 284.17360726
• SMILES: N(C(=O)CCC(=O)NC1CCCC1)([C@H](C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H](N(C(=O)CCC(=O)NC1CCCC1)C)C
• InChI: InChI=1S/C14H24N2O4/c1-10(14(19)20-3)16(2)13(18)9-8-12(17)15-11-6-4-5-7-11/h10-11H,4-9H2,1-3H3,(H,15,17)/t10-/m0/s1
• InChIKey: JBDMEPPIFIVQTO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[3-(cyclopentylcarbamoyl)-N-methylpropanamido]propanoate
• IUPAC Traditional name: methyl (2S)-2-[3-(cyclopentylcarbamoyl)-N-methylpropanamido]propanoate
• Synonyms: methyl (2S)-2-[[4-(cyclopentylamino)-4-oxobutanoyl](methyl)amino]propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2060034
• LogD (pH = 7.4): 0.20600347
• Log P: 0.20600347
• Molar Refractivity: 73.6323 cm^3
• Polarizability: 29.031134 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.47
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7