(4S)-4-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylpentanedioic acid

• ChemBase ID: 162487
• Molecular Formular: C12H21NO6
• Molecular Mass: 275.29824
• Monoisotopic Mass: 275.1368874
• SMILES: C(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)(C)(C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CC(C(=O)O)(C)C
• InChI: InChI=1S/C12H21NO6/c1-11(2,3)19-10(18)13-7(8(14)15)6-12(4,5)9(16)17/h7H,6H2,1-5H3,(H,13,18)(H,14,15)(H,16,17)/t7-/m0/s1
• InChIKey: PDYJNZPQOCDRFX-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(tert-butoxy)carbonyl]amino}-2,2-dimethylpentanedioic acid
• IUPAC Traditional name: (4S)-4-[(tert-butoxycarbonyl)amino]-2,2-dimethylpentanedioic acid
• Synonyms: N-[(1,1-Dimethylethoxy)carbonyl]-4,4-dimethyl-L-glutamic Acid; N-Boc-4-dimethyl-L-glutamic Acid

Database IDs

• CAS Number: 1217624-14-0
• PubChem SID: 162256622
• PubChem CID: 20792049

CALCULATED PROPERTIES

• Acid pKa: 3.7085872
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.180717
• LogD (pH = 7.4): -4.500551
• Log P: 1.659236
• Molar Refractivity: 65.2362 cm^3
• Polarizability: 25.94282 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B648465

A glutamate analog.