2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid

• ChemBase ID: 245750
• Molecular Formular: C12H22N2O5
• Molecular Mass: 274.31348
• Monoisotopic Mass: 274.15287181
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)O)C(C)C)OC(C)(C)C
• Canonical SMILES: CC([C@@H](C(=O)NCC(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H22N2O5/c1-7(2)9(10(17)13-6-8(15)16)14-11(18)19-12(3,4)5/h7,9H,6H2,1-5H3,(H,13,17)(H,14,18)(H,15,16)/t9-/m0/s1
• InChIKey: BWPKSNMGVTYXQQ-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]acetic acid
• Synonyms: 2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]acetic acid

Database IDs

• MDL Number: MFCD00134861
• PubChem SID: 164301660
• PubChem CID: 7014901

CALCULATED PROPERTIES

• Acid pKa: 3.5008407
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2952684
• LogD (pH = 7.4): -2.6795363
• Log P: 0.69559807
• Molar Refractivity: 67.1694 cm^3
• Polarizability: 26.589891 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%