2-(2-aminopropanamido)-3-hydroxybutanoic acid

• ChemBase ID: 131092
• Molecular Formular: C7H14N2O4
• Molecular Mass: 190.19706
• Monoisotopic Mass: 190.09535694
• SMILES: CC(C(C(=O)O)NC(=O)C(C)N)O
• Canonical SMILES: CC(C(=O)NC(C(=O)O)C(O)C)N
• InChI: InChI=1S/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)
• InChIKey: BUQICHWNXBIBOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)-3-hydroxybutanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)-3-hydroxybutanoic acid
• Synonyms: Ala-Thr

Database IDs

• CAS Number: 24032-50-6
• MDL Number: MFCD00025551
• PubChem SID: 24890790; 162225370
• PubChem CID: 426318

CALCULATED PROPERTIES

• Acid pKa: 3.5734994
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.0117073
• LogD (pH = 7.4): -4.0470433
• Log P: -4.009957
• Molar Refractivity: 43.7572 cm^3
• Polarizability: 17.640066 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
• Storage Temperature: -20°C