2-[carboxy(hydroxy)amino]acetic acid

• ChemBase ID: 2663
• Molecular Formular: C3H5NO5
• Molecular Mass: 135.0755
• Monoisotopic Mass: 135.01677227
• SMILES: ON(CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CN(C(=O)O)O
• InChI: InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)
• InChIKey: LJSQPIOQKDFEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[carboxy(hydroxy)amino]acetic acid
• IUPAC Traditional name: C3H5NO5
• Synonyms: (Carboxyhydroxyamino)Ethanoic Acid

Database IDs

• PubChem SID: 160966112; 46505870
• PubChem CID: 4633094

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4843776
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -5.8447275
• LogD (pH = 7.4): -7.7829866
• Log P: -0.8584136
• Molar Refractivity: 24.0663 cm^3
• Polarizability: 9.541605 Å^3
• Polar Surface Area: 98.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.66
• LOG S: -0.78
• Solubility (Water): 2.26e+01 g/l

DETAILS

DrugBank - DB02954

Drug information: experimental