3-amino-3-[4-(carbamoylmethoxy)phenyl]propanoic acid

• ChemBase ID: 76656
• Molecular Formular: C11H14N2O4
• Molecular Mass: 238.23986
• Monoisotopic Mass: 238.09535694
• SMILES: NC(c1ccc(cc1)OCC(=O)N)CC(=O)O
• Canonical SMILES: NC(=O)COc1ccc(cc1)C(CC(=O)O)N
• InChI: InChI=1S/C11H14N2O4/c12-9(5-11(15)16)7-1-3-8(4-2-7)17-6-10(13)14/h1-4,9H,5-6,12H2,(H2,13,14)(H,15,16)
• InChIKey: IHGBKKDKJAGMPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[4-(carbamoylmethoxy)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[4-(carbamoylmethoxy)phenyl]propanoic acid
• Synonyms: 3-Amino-3-[4-(2-amino-2-oxoethoxy)phenyl]propanoic acid

Database IDs

• MDL Number: MFCD02656477
• PubChem SID: 162041560
• PubChem CID: 23767457

CALCULATED PROPERTIES

• Acid pKa: 3.5524395
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8794153
• LogD (pH = 7.4): -2.87688
• Log P: -2.8760705
• Molar Refractivity: 59.3556 cm^3
• Polarizability: 23.515152 Å^3
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant