methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 147074
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CC(C)[C@@H](C(=O)OC)NC(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)8(9(13)15-6)12-10(14)16-11(3,4)5/h7-8H,1-6H3,(H,12,14)/t8-/m0/s1
• InChIKey: XCJLIYKAMLUDGN-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate
• Synonyms: N-(tert-Butoxycarbonyl)-L-valine methyl ester; N-(叔丁氧基羰基)-L-缬氨酸甲酯

Database IDs

• CAS Number: 58561-04-9
• MDL Number: MFCD00672510
• PubChem SID: 162241266; 24870348
• PubChem CID: 11031717

CALCULATED PROPERTIES

• Acid pKa: 13.572669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9467753
• LogD (pH = 7.4): 1.9467751
• Log P: 1.9467753
• Molar Refractivity: 59.135 cm^3
• Polarizability: 23.708559 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 194 °C(lit.)
• Flash Point: 113 °C; 235 °F
• Density: 1.004 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)
• Optical Rotation: [α]20/D -22°, c = 1 in methanol

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHCH[NHCO2C(CH3)3]CO2CH3

DETAILS

Sigma Aldrich - 466468

Packaging
5 mL in glass bottle