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

• ChemBase ID: 35862
• Molecular Formular: C12H16N2O5
• Molecular Mass: 268.26584
• Monoisotopic Mass: 268.10592162
• SMILES: C(C(=O)O)C(c1cc(c(OCC(=O)N)cc1)OC)N
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)C(CC(=O)O)N
• InChI: InChI=1S/C12H16N2O5/c1-18-10-4-7(8(13)5-12(16)17)2-3-9(10)19-6-11(14)15/h2-4,8H,5-6,13H2,1H3,(H2,14,15)(H,16,17)
• InChIKey: IXNFIEZDVQLKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02656476
• PubChem SID: 160999169
• PubChem CID: 4536076

CALCULATED PROPERTIES

• Acid pKa: 3.3422031
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.0355678
• LogD (pH = 7.4): -3.0348136
• Log P: -3.0338187
• Molar Refractivity: 65.8188 cm^3
• Polarizability: 26.067 Å^3
• Polar Surface Area: 124.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false