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

• ChemBase ID: 214110
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(N[C@H](C(=O)OC)C)NCc1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCc1ccccc1OC)C
• InChI: InChI=1S/C13H18N2O4/c1-9(12(16)19-3)15-13(17)14-8-10-6-4-5-7-11(10)18-2/h4-7,9H,8H2,1-3H3,(H2,14,15,17)/t9-/m0/s1
• InChIKey: JSFLISGEMBODPS-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270020
• PubChem CID: 5625518

CALCULATED PROPERTIES

• Acid pKa: 14.411552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8429617
• LogD (pH = 7.4): 0.84296167
• Log P: 0.8429617
• Molar Refractivity: 69.3594 cm^3
• Polarizability: 27.046036 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds