tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-3-methylbutyl]carbamate

• ChemBase ID: 138698
• Molecular Formular: C13H26N2O4
• Molecular Mass: 274.35654
• Monoisotopic Mass: 274.18925732
• SMILES: CC(C)C[C@@H](C(=O)N(C)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: CON(C(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C
• InChI: InChI=1S/C13H26N2O4/c1-9(2)8-10(11(16)15(6)18-7)14-12(17)19-13(3,4)5/h9-10H,8H2,1-7H3,(H,14,17)/t10-/m0/s1
• InChIKey: IKRXSZUARJIXLZ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-3-methylbutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-3-methylbutyl]carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-L-leucine N′-methoxy-N′-methylamide; N-(叔丁氧基羰基)-L-亮氨酸-N′-甲氧基-N′-甲酰胺

Database IDs

• CAS Number: 87694-50-6
• MDL Number: MFCD00151875
• PubChem SID: 24866534; 162232949
• PubChem CID: 11119284

CALCULATED PROPERTIES

• Acid pKa: 13.772642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9590087
• LogD (pH = 7.4): 1.9590085
• Log P: 1.9590087
• Molar Refractivity: 72.0097 cm^3
• Polarizability: 28.524864 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.46 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.454(lit.)
• Optical Rotation: [α]23/D -25.5°, c = 2 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHCH2CH[NHCO2C(CH3)3]CON(OCH3)CH3