(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-methylpent-4-enoic acid

• ChemBase ID: 38531
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: [C@@](CC=C)(C)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: C=CC[C@@](C(=O)O)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H19NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h6H,1,7H2,2-5H3,(H,12,15)(H,13,14)/t11-/m0/s1
• InChIKey: XVMAKOPYGXUPPU-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-methylpent-4-enoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-2-methylpent-4-enoic acid
• Synonyms: Boc-alpha-allyl-L-alanine

Database IDs

• CAS Number: 129786-68-1
• MDL Number: MFCD02682443
• PubChem SID: 161001838
• PubChem CID: 15674247

CALCULATED PROPERTIES

• Acid pKa: 4.098545
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5941236
• LogD (pH = 7.4): -1.0905981
• Log P: 2.009255
• Molar Refractivity: 59.2527 cm^3
• Polarizability: 23.21747 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false