(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoic acid

• ChemBase ID: 119241
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: N(C(=O)[C@@H](N)C)[C@H](C(=O)O)CO
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](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)/t3-,4-/m0/s1
• InChIKey: IPWKGIFRRBGCJO-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanoic acid
• Synonyms: (S)-2-((S)-2-aminopropanamido)-3-hydroxypropanoic acid; Ala-Ser

Database IDs

• CAS Number: 3303-41-1
• MDL Number: MFCD00066028
• PubChem SID: 162102868
• PubChem CID: 1549433

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

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter