(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(ethylcarbamoyl)butanoic acid

• ChemBase ID: 38736
• Molecular Formular: C12H22N2O5
• Molecular Mass: 274.31348
• Monoisotopic Mass: 274.15287181
• SMILES: [C@H](CCC(=O)NCC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCNC(=O)CC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O5/c1-5-13-9(15)7-6-8(10(16)17)14-11(18)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,13,15)(H,14,18)(H,16,17)/t8-/m0/s1
• InChIKey: DHDKHNYMNZCKOS-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(ethylcarbamoyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-4-(ethylcarbamoyl)butanoic acid
• Synonyms: Boc-(N-gamma-ethyl)-L-glutamine

Database IDs

• MDL Number: MFCD00153304
• PubChem SID: 161002043
• PubChem CID: 46737317

CALCULATED PROPERTIES

• Acid pKa: 3.9940305
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.1814461
• LogD (pH = 7.4): -2.8287125
• Log P: 0.33377677
• Molar Refractivity: 67.6282 cm^3
• Polarizability: 26.589891 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false