(2S)-2-(2-aminoacetamido)-3-hydroxybutanoic acid

• ChemBase ID: 102495
• Molecular Formular: C6H12N2O4
• Molecular Mass: 176.17048
• Monoisotopic Mass: 176.07970687
• SMILES: CC(O)[C@H](NC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)C(O)C
• InChI: InChI=1S/C6H12N2O4/c1-3(9)5(6(11)12)8-4(10)2-7/h3,5,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3?,5-/m0/s1
• InChIKey: OLIFSFOFKGKIRH-PVPKANODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)-3-hydroxybutanoic acid
• Synonyms: Gly-Thr; GLYCYL-L-THREONINE

Database IDs

• CAS Number: 7093-70-1
• EC Number: 230-399-9
• PubChem SID: 162088667
• PubChem CID: 13932401

CALCULATED PROPERTIES

• Acid pKa: 3.472428
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.579513
• LogD (pH = 7.4): -4.6437
• Log P: -4.5792413
• Molar Refractivity: 39.2633 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

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101893

Crystalline