(4R)-4-{[(tert-butoxy)carbonyl]amino}-6-methylheptanoic acid

• ChemBase ID: 139320
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: CC(C)C[C@@H](CCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC(C[C@H](NC(=O)OC(C)(C)C)CCC(=O)O)C
• InChI: InChI=1S/C13H25NO4/c1-9(2)8-10(6-7-11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m1/s1
• InChIKey: ILHMTULQPDRVLS-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-{[(tert-butoxy)carbonyl]amino}-6-methylheptanoic acid
• IUPAC Traditional name: (4R)-4-[(tert-butoxycarbonyl)amino]-6-methylheptanoic acid
• Synonyms: (R)-4-((tert-Butoxycarbonyl)amino)-6-methylheptanoic acid; Boc-γ-L-dihomo-leucine; (R)-4-(Boc-amino)-6-methylheptanoic acid; Boc-γ-L-二高亮氨酸; (R)-4-(Boc-氨基)-6-甲基庚酸

Database IDs

• CAS Number: 146453-32-9
• MDL Number: MFCD01074530
• PubChem SID: 162233568; 24849731
• PubChem CID: 2755986

CALCULATED PROPERTIES

• Acid pKa: 4.774999
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.741711
• LogD (pH = 7.4): -0.034048967
• Log P: 2.540981
• Molar Refractivity: 68.4232 cm^3
• Polarizability: 27.126339 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• 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

Product Information

• Purity: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C13H25NO4