methyl (2S)-2-[(cyclopropylcarbamoyl)amino]-2-phenylacetate

• ChemBase ID: 121337
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(N[C@H](C(=O)OC)c1ccccc1)NC1CC1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)NC1CC1
• InChI: InChI=1S/C13H16N2O3/c1-18-12(16)11(9-5-3-2-4-6-9)15-13(17)14-10-7-8-10/h2-6,10-11H,7-8H2,1H3,(H2,14,15,17)/t11-/m0/s1
• InChIKey: JIOJYGYLEZPIHH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(cyclopropylcarbamoyl)amino]-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-[(cyclopropylcarbamoyl)amino]-2-phenylacetate
• Synonyms: (S)-methyl 2-(3-cyclopropylureido)-2-phenylacetate

Database IDs

• PubChem SID: 162215690
• PubChem CID: 71308112

CALCULATED PROPERTIES

• Acid pKa: 13.353256
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1093895
• LogD (pH = 7.4): 1.1093892
• Log P: 1.1093895
• Molar Refractivity: 65.3588 cm^3
• Polarizability: 25.618979 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true