methyl (2S)-2-({[(2-chlorophenyl)methyl]carbamoyl}amino)propanoate

• ChemBase ID: 214412
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: C(=O)(N[C@H](C(=O)OC)C)NCc1c(Cl)cccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1ccccc1Cl)C
• InChI: InChI=1S/C12H15ClN2O3/c1-8(11(16)18-2)15-12(17)14-7-9-5-3-4-6-10(9)13/h3-6,8H,7H2,1-2H3,(H2,14,15,17)/t8-/m0/s1
• InChIKey: ORDKFDMNJMDKIU-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[(2-chlorophenyl)methyl]carbamoyl}amino)propanoate
• IUPAC Traditional name: methyl (2S)-2-({[(2-chlorophenyl)methyl]carbamoyl}amino)propanoate

Database IDs

• PubChem SID: 164270322
• PubChem CID: 5625072

CALCULATED PROPERTIES

• Acid pKa: 13.708082
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6046777
• LogD (pH = 7.4): 1.6046774
• Log P: 1.6046777
• Molar Refractivity: 67.701 cm^3
• Polarizability: 26.423525 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds