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

• ChemBase ID: 797216
• Molecular Formular: C12H25ClN4O4
• Molecular Mass: 324.8043
• Monoisotopic Mass: 324.15643298
• SMILES: Cl.C(=O)([C@H](CCCCNC(=N)N)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCCNC(=N)N.Cl
• InChI: InChI=1S/C12H24N4O4.ClH/c1-12(2,3)20-11(19)16-8(9(17)18)6-4-5-7-15-10(13)14;/h8H,4-7H2,1-3H3,(H,16,19)(H,17,18)(H4,13,14,15);1H/t8-;/m0./s1
• InChIKey: PPMKMWFCZLRHLB-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-6-carbamimidamidohexanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-6-carbamimidamidohexanoic acid hydrochloride
• Synonyms: (S)-2-((tert-Butoxycarbonyl)aMino)-6-guanidinohexanoic acid hydrochloride

Database IDs

• CAS Number: 128719-65-3

CALCULATED PROPERTIES

• Acid pKa: 3.7821913
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.204042
• LogD (pH = 7.4): -1.1973077
• Log P: -1.1972697
• Molar Refractivity: 83.3971 cm^3
• Polarizability: 28.36481 Å^3
• Polar Surface Area: 137.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%