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

• ChemBase ID: 130912
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: CC(C)[C@@H](C(=O)O)NC(=O)CN
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C7H14N2O3/c1-4(2)6(7(11)12)9-5(10)3-8/h4,6H,3,8H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
• InChIKey: STKYPAFSDFAEPH-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)-3-methylbutanoic acid
• IUPAC Traditional name: gly-val
• Synonyms: Gly-Val; (S)-2-(2-Aminoacetamido)-3-methylbutanoic acid

Database IDs

• CAS Number: 1963-21-9
• EC Number: 217-806-5
• MDL Number: MFCD00066046
• PubChem SID: 24895145; 162225190
• PubChem CID: 2724807

CALCULATED PROPERTIES

• Acid pKa: 3.8116975
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0636146
• LogD (pH = 7.4): -3.123903
• Log P: -3.0606575
• Molar Refractivity: 42.2964 cm^3
• Polarizability: 16.951561 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%