(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-formamidohexanoic acid

• ChemBase ID: 131331
• Molecular Formular: C12H22N2O5
• Molecular Mass: 274.31348
• Monoisotopic Mass: 274.15287181
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC=O)C(=O)O
• Canonical SMILES: O=CNCCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O5/c1-12(2,3)19-11(18)14-9(10(16)17)6-4-5-7-13-8-15/h8-9H,4-7H2,1-3H3,(H,13,15)(H,14,18)(H,16,17)/t9-/m0/s1
• InChIKey: QYCPNUMTVZBTMM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-formamidohexanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-6-formamidohexanoic acid
• Synonyms: Boc-Lys(For)-OH; Nα-Boc-Nε-formyl-L-lysine; Nα-Boc-Nε-甲酰基-L-赖氨酸

Database IDs

• CAS Number: 2483-47-8
• EC Number: 219-619-4
• MDL Number: MFCD00037361
• Beilstein Number: 5437289
• PubChem SID: 162225609; 24849531
• PubChem CID: 1581890

CALCULATED PROPERTIES

• Acid pKa: 3.99423
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9634042
• LogD (pH = 7.4): -2.6107457
• Log P: 0.5516333
• Molar Refractivity: 67.6358 cm^3
• Polarizability: 26.589891 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-128 °C
• Optical Rotation: [α]20/D -4.0±0.5°, c = 1% in methanol

Safety Information

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

Product Information

• Purity: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C12H22N2O5