2-(2-aminoacetamido)-3-carbamoylpropanoic acid hydrate

• ChemBase ID: 188535
• Molecular Formular: C6H13N3O5
• Molecular Mass: 207.18452
• Monoisotopic Mass: 207.08552053
• SMILES: C(C(C(=O)O)NC(=O)CN)C(=O)N.O
• Canonical SMILES: NCC(=O)NC(C(=O)O)CC(=O)N.O
• InChI: InChI=1S/C6H11N3O4.H2O/c7-2-5(11)9-3(6(12)13)1-4(8)10;/h3H,1-2,7H2,(H2,8,10)(H,9,11)(H,12,13);1H2
• InChIKey: VRYCEPASAAVTLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-3-carbamoylpropanoic acid hydrate
• IUPAC Traditional name: 2-(2-aminoacetamido)-3-carbamoylpropanoic acid hydrate

Database IDs

• PubChem SID: 164244445
• PubChem CID: 52993611

CALCULATED PROPERTIES

• Acid pKa: 3.3732355
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.3975964
• LogD (pH = 7.4): -5.462445
• Log P: -5.3977914
• Molar Refractivity: 41.1584 cm^3
• Polarizability: 16.472235 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds