2-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)acetic acid

• ChemBase ID: 131938
• Molecular Formular: C13H24N2O5
• Molecular Mass: 288.34006
• Monoisotopic Mass: 288.16852188
• SMILES: CCC(C)C(C(=O)NCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCC(C(C(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H24N2O5/c1-6-8(2)10(11(18)14-7-9(16)17)15-12(19)20-13(3,4)5/h8,10H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17)
• InChIKey: OWJXXJTWCMKBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido)acetic acid
• IUPAC Traditional name: {2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido}acetic acid
• Synonyms: Boc-Ile-Gly

Database IDs

• CAS Number: 16257-05-9
• PubChem SID: 162226215
• PubChem CID: 14608032

CALCULATED PROPERTIES

• Acid pKa: 3.5830898
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.77149963
• LogD (pH = 7.4): -2.2086995
• Log P: 1.1401668
• Molar Refractivity: 71.7704 cm^3
• Polarizability: 28.412588 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3