2-(2-amino-3-methylbutanamido)acetic acid

• ChemBase ID: 131790
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: CC(C)C(C(=O)NCC(=O)O)N
• Canonical SMILES: NC(C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C7H14N2O3/c1-4(2)6(8)7(12)9-3-5(10)11/h4,6H,3,8H2,1-2H3,(H,9,12)(H,10,11)
• InChIKey: IOUPEELXVYPCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)acetic acid
• IUPAC Traditional name: glycine, N-DL-valyl-
• Synonyms: Val-Gly

Database IDs

• CAS Number: 686-43-1
• MDL Number: MFCD00021727
• PubChem SID: 162226067
• PubChem CID: 136487

CALCULATED PROPERTIES

• Acid pKa: 3.8650792
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0659542
• LogD (pH = 7.4): -3.0877404
• Log P: -3.061191
• 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

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