3-[(2-carbamoylphenyl)carbamoyl]-2-(pyrrolidin-1-ylmethyl)propanoic acid

• ChemBase ID: 225976
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(c(NC(=O)CC(C(=O)O)CN2CCCC2)cccc1)C(=O)N
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)CC(C(=O)O)CN1CCCC1
• InChI: InChI=1S/C16H21N3O4/c17-15(21)12-5-1-2-6-13(12)18-14(20)9-11(16(22)23)10-19-7-3-4-8-19/h1-2,5-6,11H,3-4,7-10H2,(H2,17,21)(H,18,20)(H,22,23)
• InChIKey: QPWZHHGQIXBOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-carbamoylphenyl)carbamoyl]-2-(pyrrolidin-1-ylmethyl)propanoic acid
• IUPAC Traditional name: 3-[(2-carbamoylphenyl)carbamoyl]-2-(pyrrolidin-1-ylmethyl)propanoic acid

Database IDs

• PubChem SID: 164281886
• PubChem CID: 71691970

CALCULATED PROPERTIES

• Acid pKa: 3.1953046
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8191926
• LogD (pH = 7.4): -1.818944
• Log P: -1.8180163
• Molar Refractivity: 86.5097 cm^3
• Polarizability: 32.297947 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds