2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]acetic acid

• ChemBase ID: 59962
• Molecular Formular: C13H24N2O5
• Molecular Mass: 288.34006
• Monoisotopic Mass: 288.16852188
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)O)CC(C)C)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H24N2O5/c1-8(2)6-9(11(18)14-7-10(16)17)15-12(19)20-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)(H,15,19)(H,16,17)/t9-/m0/s1
• InChIKey: NRXDUMDULDHIEA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanamido]acetic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-leucylglycine; (S)-2-(2-((tert-Butoxycarbonyl)amino)-4-methylpentanamido)acetic acid

Database IDs

• CAS Number: 32991-17-6
• MDL Number: MFCD00076954
• PubChem SID: 162064725
• PubChem CID: 7018768

CALCULATED PROPERTIES

• Acid pKa: 3.5830898
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84945333
• LogD (pH = 7.4): -2.286653
• Log P: 1.062213
• Molar Refractivity: 71.8474 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

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%