(2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}pentanoic acid

• ChemBase ID: 189353
• Molecular Formular: C19H29N5O5S
• Molecular Mass: 439.52906
• Monoisotopic Mass: 439.18894005
• SMILES: S(=O)(=O)(N1C(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CCCC1)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C1CCCCN1S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H29N5O5S/c1-13-7-9-14(10-8-13)30(28,29)24-12-3-2-6-16(24)17(25)23-15(18(26)27)5-4-11-22-19(20)21/h7-10,15-16H,2-6,11-12H2,1H3,(H,23,25)(H,26,27)(H4,20,21,22)/t15-,16?/m1/s1
• InChIKey: YELXMXCHBJNWFW-AAFJCEBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-{[1-(4-methylbenzenesulfonyl)piperidin-2-yl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164245263
• PubChem CID: 16397306

CALCULATED PROPERTIES

• Acid pKa: 3.11044
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.012797
• LogD (pH = 7.4): -1.0113609
• Log P: -1.011385
• Molar Refractivity: 121.7456 cm^3
• Polarizability: 43.575306 Å^3
• Polar Surface Area: 165.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds