1,5-dimethyl (2S)-2-{[(4-acetylphenyl)carbamoyl]amino}pentanedioate

• ChemBase ID: 192970
• Molecular Formular: C16H20N2O6
• Molecular Mass: 336.3398
• Monoisotopic Mass: 336.13213637
• SMILES: C(=O)(N[C@H](C(=O)OC)CCC(=O)OC)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)Nc1ccc(cc1)C(=O)C)CCC(=O)OC
• InChI: InChI=1S/C16H20N2O6/c1-10(19)11-4-6-12(7-5-11)17-16(22)18-13(15(21)24-3)8-9-14(20)23-2/h4-7,13H,8-9H2,1-3H3,(H2,17,18,22)/t13-/m0/s1
• InChIKey: ZBOXVGPOJJPFLN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-{[(4-acetylphenyl)carbamoyl]amino}pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-{[(4-acetylphenyl)carbamoyl]amino}pentanedioate

Database IDs

• PubChem SID: 164248880
• PubChem CID: 1792392

CALCULATED PROPERTIES

• Acid pKa: 12.937327
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6441192
• LogD (pH = 7.4): 0.644118
• Log P: 0.6441192
• Molar Refractivity: 85.8043 cm^3
• Polarizability: 32.77083 Å^3
• Polar Surface Area: 110.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds