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

• ChemBase ID: 39527
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: N([C@@H](C(C)C)C(=O)O)(C)C(=O)OC(C)(C)C
• Canonical SMILES: CC([C@H](N(C(=O)OC(C)(C)C)C)C(=O)O)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)8(9(13)14)12(6)10(15)16-11(3,4)5/h7-8H,1-6H3,(H,13,14)/t8-/m0/s1
• InChIKey: XPUAXAVJMJDPDH-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-methylbutanoic acid
• Synonyms: Boc-Nalpha-methyl-L-valine; Boc-N-methyl-L-valine; Boc-N-Me-Val-OH; Boc-N-甲基-L-缬氨酸

Database IDs

• CAS Number: 45170-31-8
• MDL Number: MFCD00038760
• Beilstein Number: 2646180
• PubChem SID: 24849525; 161002834
• PubChem CID: 7010608

CALCULATED PROPERTIES

• Acid pKa: 4.191824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6981307
• LogD (pH = 7.4): -1.0144458
• Log P: 2.0245574
• Molar Refractivity: 59.2626 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -94±3°, c = 0.5% in ethanol

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C11H21NO4

DETAILS

Sigma Aldrich - 15538

Packaging
1 g in poly tube