(2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonamido)cyclohexyl]formamido}pentanoic acid hydrate

• ChemBase ID: 201670
• Molecular Formular: C20H33N5O6S
• Molecular Mass: 471.57092
• Monoisotopic Mass: 471.2151548
• SMILES: S(=O)(=O)(NC1(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CCCCC1)c1ccc(cc1)C.O
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C1(CCCCC1)NS(=O)(=O)c1ccc(cc1)C.O
• InChI: InChI=1S/C20H31N5O5S.H2O/c1-14-7-9-15(10-8-14)31(29,30)25-20(11-3-2-4-12-20)18(28)24-16(17(26)27)6-5-13-23-19(21)22;/h7-10,16,25H,2-6,11-13H2,1H3,(H,24,28)(H,26,27)(H4,21,22,23);1H2/t16-;/m1./s1
• InChIKey: SDQZVCDLYVTAJZ-PKLMIRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonamido)cyclohexyl]formamido}pentanoic acid hydrate
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonamido)cyclohexyl]formamido}pentanoic acid hydrate

Database IDs

• PubChem SID: 164257580
• PubChem CID: 52993898

CALCULATED PROPERTIES

• Acid pKa: 3.1671984
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.27158675
• LogD (pH = 7.4): -0.27037007
• Log P: -0.27013767
• Molar Refractivity: 126.0156 cm^3
• Polarizability: 45.403954 Å^3
• Polar Surface Area: 174.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds