3-(2-aminoacetamido)-4-acetamidobenzoic acid

• ChemBase ID: 2542
• Molecular Formular: C11H13N3O4
• Molecular Mass: 251.23862
• Monoisotopic Mass: 251.09060591
• SMILES: CC(=O)Nc1ccc(cc1NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)Nc1cc(ccc1NC(=O)C)C(=O)O
• InChI: InChI=1S/C11H13N3O4/c1-6(15)13-8-3-2-7(11(17)18)4-9(8)14-10(16)5-12/h2-4H,5,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)
• InChIKey: FJGXEWVOOHZQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoacetamido)-4-acetamidobenzoic acid
• IUPAC Traditional name: 3-(2-aminoacetamido)-4-acetamidobenzoic acid
• Synonyms: 4-(Acetylamino)-3-[(Aminoacetyl)Amino]Benzoic Acid

Database IDs

• PubChem SID: 160965992; 46506573
• PubChem CID: 446325; 446326

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0231595
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.084954
• LogD (pH = 7.4): -3.167659
• Log P: -3.079837
• Molar Refractivity: 66.3999 cm^3
• Polarizability: 24.037151 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.21
• LOG S: -3.1
• Solubility (Water): 2.29e-01 g/l

DETAILS

DrugBank - DB02829

Drug information: experimental