2-aminopropanedioic acid

• ChemBase ID: 2036
• Molecular Formular: C3H5NO4
• Molecular Mass: 119.0761
• Monoisotopic Mass: 119.02185765
• SMILES: NC(C(=O)O)C(=O)O
• Canonical SMILES: NC(C(=O)O)C(=O)O
• InChI: InChI=1S/C3H5NO4/c4-1(2(5)6)3(7)8/h1H,4H2,(H,5,6)(H,7,8)
• InChIKey: JINBYESILADKFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminopropanedioic acid
• IUPAC Traditional name: 2-aminopropanedioic acid; aminomalonic acid
• Synonyms: 2-Aminopropanedioic Acid; AMinoMalonic acid

Database IDs

• CAS Number: 1068-84-4
• PubChem SID: 160965491; 46505306
• PubChem CID: 100714

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.45162168
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.2310348
• LogD (pH = 7.4): -6.699186
• Log P: -3.429021
• Molar Refractivity: 21.9835 cm^3
• Polarizability: 9.1161785 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.5
• LOG S: 0.03
• Solubility (Water): 1.26e+02 g/l

PROPERTIES

Product Information

• Purity: 98%

DETAILS

DrugBank - DB02289

Drug information: experimental