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

• ChemBase ID: 186714
• Molecular Formular: C19H31N5O6S
• Molecular Mass: 457.54434
• Monoisotopic Mass: 457.19950474
• SMILES: S(=O)(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC1)c1ccc(cc1)C.O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)S(=O)(=O)c1ccc(cc1)C.O
• InChI: InChI=1S/C19H29N5O5S.H2O/c1-13-4-6-15(7-5-13)30(28,29)24-11-8-14(9-12-24)17(25)23-16(18(26)27)3-2-10-22-19(20)21;/h4-7,14,16H,2-3,8-12H2,1H3,(H,23,25)(H,26,27)(H4,20,21,22);1H2/t16-;/m0./s1
• InChIKey: BOWDZWHGHKAESQ-NTISSMGPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242624
• PubChem CID: 52993476

CALCULATED PROPERTIES

• Acid pKa: 3.1750357
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.4802268
• LogD (pH = 7.4): -1.4785557
• Log P: -1.4785677
• Molar Refractivity: 122.1556 cm^3
• Polarizability: 43.575397 Å^3
• Polar Surface Area: 165.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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