2-(2-aminopropanamido)-3-hydroxypropanoic acid

• ChemBase ID: 109744
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: CC(N)C(=O)NC(CO)C(=O)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(N)C
• InChI: InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)
• InChIKey: IPWKGIFRRBGCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)-3-hydroxypropanoic acid
• Synonyms: DL-ALANYL-DL-SERINE

Database IDs

• CAS Number: 3062-19-9
• PubChem SID: 162095186
• PubChem CID: 96821

CALCULATED PROPERTIES

• Acid pKa: 3.476462
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.4276805
• LogD (pH = 7.4): -4.463853
• Log P: -4.426506
• Molar Refractivity: 39.3384 cm^3
• Polarizability: 15.829292 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05212409

MP Biomedicals Rare Chemical collection