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

• ChemBase ID: 104801
• Molecular Formular: C6H11N3O4
• Molecular Mass: 189.16924
• Monoisotopic Mass: 189.07495585
• SMILES: NCC(=O)NC(CC(=O)N)C(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)O)CC(=O)N
• InChI: InChI=1S/C6H11N3O4/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)
• InChIKey: FUESBOMYALLFNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-3-carbamoylpropanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-3-carbamoylpropanoic acid
• Synonyms: GLY-D-ASN; Gly-Asn

Database IDs

• CAS Number: 24667-21-8; 1999-33-3
• EC Number: 217-881-4
• MDL Number: MFCD00038155
• PubChem SID: 162092078
• PubChem CID: 306141

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

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

DETAILS

MP Biomedicals - 02157234

Crystalline