methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 150203
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: CC(C)C[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C12H23NO4/c1-8(2)7-9(10(14)16-6)13-11(15)17-12(3,4)5/h8-9H,7H2,1-6H3,(H,13,15)/t9-/m0/s1
• InChIKey: QSEVMIMUBKMNOU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate
• Synonyms: N-(tert-Butoxycarbonyl)-L-leucine methyl ester; N-(叔丁氧基羰基)-L-亮氨酸甲酯

Database IDs

• CAS Number: 63096-02-6
• MDL Number: MFCD00076952
• PubChem SID: 162244364; 24870301
• PubChem CID: 10879384

CALCULATED PROPERTIES

• Acid pKa: 13.6467285
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3133903
• LogD (pH = 7.4): 2.31339
• Log P: 2.3133903
• Molar Refractivity: 63.813 cm^3
• Polarizability: 25.539179 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 0.991 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)
• Optical Rotation: [α]22/D -18°, neat

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHCH2CH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 465712

Packaging
5, 25 mL in glass bottle