(2R)-5-carbamimidamido-2-[3-methyl-2-(4-methylbenzenesulfonamido)butanamido]pentanoic acid

• ChemBase ID: 185912
• Molecular Formular: C18H29N5O5S
• Molecular Mass: 427.51836
• Monoisotopic Mass: 427.18894005
• SMILES: S(=O)(=O)(NC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)C(C)C)c1ccc(cc1)C
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C(C(C)C)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C18H29N5O5S/c1-11(2)15(23-29(27,28)13-8-6-12(3)7-9-13)16(24)22-14(17(25)26)5-4-10-21-18(19)20/h6-9,11,14-15,23H,4-5,10H2,1-3H3,(H,22,24)(H,25,26)(H4,19,20,21)/t14-,15?/m1/s1
• InChIKey: IWMSZVRUSOTVJA-GICMACPYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-carbamimidamido-2-[3-methyl-2-(4-methylbenzenesulfonamido)butanamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-carbamimidamido-2-[3-methyl-2-(4-methylbenzenesulfonamido)butanamido]pentanoic acid

Database IDs

• PubChem SID: 164241822
• PubChem CID: 16396407

CALCULATED PROPERTIES

• Acid pKa: 3.1339922
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -0.84262216
• LogD (pH = 7.4): -0.8415169
• Log P: -0.8412881
• Molar Refractivity: 118.4511 cm^3
• Polarizability: 42.459194 Å^3
• Polar Surface Area: 174.47 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds