(2S)-5-carbamimidamido-2-[2-(4-methylbenzenesulfonamido)-3-phenylpropanamido]pentanoic acid

• ChemBase ID: 185897
• Molecular Formular: C22H29N5O5S
• Molecular Mass: 475.56116
• Monoisotopic Mass: 475.18894005
• SMILES: S(=O)(=O)(NC(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)Cc1ccccc1)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C(NS(=O)(=O)c1ccc(cc1)C)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O5S/c1-15-9-11-17(12-10-15)33(31,32)27-19(14-16-6-3-2-4-7-16)20(28)26-18(21(29)30)8-5-13-25-22(23)24/h2-4,6-7,9-12,18-19,27H,5,8,13-14H2,1H3,(H,26,28)(H,29,30)(H4,23,24,25)/t18-,19?/m0/s1
• InChIKey: GTDYZKRTCCRNKB-OYKVQYDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-[2-(4-methylbenzenesulfonamido)-3-phenylpropanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-[2-(4-methylbenzenesulfonamido)-3-phenylpropanamido]pentanoic acid

Database IDs

• PubChem SID: 164241807
• PubChem CID: 16396404

CALCULATED PROPERTIES

• Acid pKa: 3.1352973
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.07379567
• LogD (pH = 7.4): -0.0726855
• Log P: -0.07245698
• Molar Refractivity: 134.0745 cm^3
• Polarizability: 48.31945 Å^3
• Polar Surface Area: 174.47 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds