(2S)-2-({7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonamido)hexanoic acid

• ChemBase ID: 78137
• Molecular Formular: C16H25NO6S
• Molecular Mass: 359.4378
• Monoisotopic Mass: 359.14025853
• SMILES: C12(C(=O)C(=O)C(CC1)C2(C)C)CS(=O)(=O)N[C@@H](CCCC)C(=O)O
• Canonical SMILES: CCCC[C@@H](C(=O)O)NS(=O)(=O)CC12CCC(C2(C)C)C(=O)C1=O
• InChI: InChI=1S/C16H25NO6S/c1-4-5-6-11(14(20)21)17-24(22,23)9-16-8-7-10(15(16,2)3)12(18)13(16)19/h10-11,17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,16?/m0/s1
• InChIKey: UNFUZRFLIVWVRD-CSJGVYOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonamido)hexanoic acid
• IUPAC Traditional name: (2S)-2-({7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonamido)hexanoic acid
• Synonyms: Camphorquinone-10-sulphonylnorleucine

Database IDs

• CAS Number: 73413-80-6
• MDL Number: MFCD00269943
• PubChem SID: 162042956
• PubChem CID: 57359372

CALCULATED PROPERTIES

• Acid pKa: 3.602515
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2976537
• LogD (pH = 7.4): -1.1480715
• Log P: 2.1904328
• Molar Refractivity: 86.1682 cm^3
• Polarizability: 34.860435 Å^3
• Polar Surface Area: 117.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188°C

DETAILS

Apollo Scientific Ltd - OR1751T

A crystalline water-soluble reagent useful for the specific,reversible modification of guanidino groups of arginine of polypeptides.