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

• ChemBase ID: 39523
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: [C@@H](CCC)(N(C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CCC[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O
• InChI: InChI=1S/C11H21NO4/c1-6-7-8(9(13)14)12(5)10(15)16-11(2,3)4/h8H,6-7H2,1-5H3,(H,13,14)/t8-/m0/s1
• InChIKey: BSMXBPUTGXWAGA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]pentanoic acid
• Synonyms: Boc-Nalpha-methyl-L-norvaline

Database IDs

• MDL Number: MFCD02094111
• PubChem SID: 161002830
• PubChem CID: 7010348

CALCULATED PROPERTIES

• Acid pKa: 4.1955056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78121316
• LogD (pH = 7.4): -0.9323564
• Log P: 2.1041532
• Molar Refractivity: 59.392 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false