(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase ID: 152646
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: CC(C)[C@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CC([C@H](CC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-7(2)8(6-9(13)14)12-10(15)16-11(3,4)5/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14)/t8-/m0/s1
• InChIKey: LUXMZCJCTUATDM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
• Synonyms: (S)-3-(Boc-amino)-4-methylpentanoic acid; Boc-D-β-Homoval-OH; Boc-D-β-Leucine; Boc-D-β-Leu-OH; (S)-3-(Boc-氨基)-4-甲基戊酸; Boc-D-β-亮氨酸; Boc-D-β-高缬氨酸

Database IDs

• CAS Number: 179412-79-4
• MDL Number: MFCD01076234
• Beilstein Number: 7568192
• PubChem SID: 162246790; 24887578
• PubChem CID: 7022303

CALCULATED PROPERTIES

• Acid pKa: 4.6527987
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.98167557
• LogD (pH = 7.4): -0.79591185
• Log P: 1.8857048
• Molar Refractivity: 58.9902 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C11H21NO4

DETAILS

Sigma Aldrich - 80674

Packaging
250 mg in poly tube