tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-methylpropyl]carbamate

• ChemBase ID: 146638
• Molecular Formular: C12H24N2O4
• Molecular Mass: 260.32996
• Monoisotopic Mass: 260.17360726
• SMILES: CC(C)[C@@H](C(=O)N(C)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: CON(C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H24N2O4/c1-8(2)9(10(15)14(6)17-7)13-11(16)18-12(3,4)5/h8-9H,1-7H3,(H,13,16)/t9-/m0/s1
• InChIKey: RRBFCGUIFHFYQK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-methylpropyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-[methoxy(methyl)carbamoyl]-2-methylpropyl]carbamate
• Synonyms: N-(tert-Butoxycarbonyl)-L-valine N′-methoxy-N′-methylamide; N-(叔丁氧基羰基)-L-缬氨酸-N′-甲氧基-N′-甲酰胺

Database IDs

• CAS Number: 87694-52-8
• MDL Number: MFCD00151897
• PubChem SID: 24869466; 162240832
• PubChem CID: 10083961

CALCULATED PROPERTIES

• Acid pKa: 13.705187
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5923938
• LogD (pH = 7.4): 1.5923935
• Log P: 1.5923938
• Molar Refractivity: 67.3317 cm^3
• Polarizability: 26.694498 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 248 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.029 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.456(lit.)
• Optical Rotation: [α]23/D -18.5°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: (CH3)2CHCH[NHCO2C(CH3)3]CON(OCH3)CH3

DETAILS

Sigma Aldrich - 458465

Application
α-Amino Weinreb amide.1,2,3,4,5,6,7,8
Packaging
1, 5 g in glass bottle