(2S)-5-carbamimidamido-2-[2-(4-methylbenzenesulfonamido)propanamido]pentanoic acid dihydrate

• ChemBase ID: 217424
• Molecular Formular: C16H29N5O7S
• Molecular Mass: 435.49576
• Monoisotopic Mass: 435.17876929
• SMILES: S(=O)(=O)(NC(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)c1ccc(cc1)C.O.O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)O)NC(=O)C(NS(=O)(=O)c1ccc(cc1)C)C.O.O
• InChI: InChI=1S/C16H25N5O5S.2H2O/c1-10-5-7-12(8-6-10)27(25,26)21-11(2)14(22)20-13(15(23)24)4-3-9-19-16(17)18;;/h5-8,11,13,21H,3-4,9H2,1-2H3,(H,20,22)(H,23,24)(H4,17,18,19);2*1H2/t11?,13-;;/m0../s1
• InChIKey: ZJIMNIFCMSDELP-UAAMANLASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273334
• PubChem CID: 52994240

CALCULATED PROPERTIES

• Acid pKa: -0.739126
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.7297267
• LogD (pH = 7.4): -1.7290049
• Log P: -1.7287701
• Molar Refractivity: 109.4555 cm^3
• Polarizability: 38.80637 Å^3
• Polar Surface Area: 174.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 H2O
• Classification: Rare Derivatives of Natural Compounds