3-(2-amino-3-hydroxypropanamido)propanoic acid

• ChemBase ID: 153495
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: C(CNC(=O)C(CO)N)C(=O)O
• Canonical SMILES: OCC(C(=O)NCCC(=O)O)N
• InChI: InChI=1S/C6H12N2O4/c7-4(3-9)6(12)8-2-1-5(10)11/h4,9H,1-3,7H2,(H,8,12)(H,10,11)
• InChIKey: IZDRKBSVWYKCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-3-hydroxypropanamido)propanoic acid
• IUPAC Traditional name: 3-(2-amino-3-hydroxypropanamido)propanoic acid
• Synonyms: Ser-β-Ala

Database IDs

• CAS Number: 108322-02-7
• MDL Number: MFCD00057831
• PubChem SID: 162247634
• PubChem CID: 3646414

CALCULATED PROPERTIES

• Acid pKa: 3.967419
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.7584515
• LogD (pH = 7.4): -4.87031
• Log P: -4.755284
• Molar Refractivity: 39.5439 cm^3
• Polarizability: 15.829292 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C6H12N2O4