(2S)-5-carbamimidamido-2-(4-methoxybenzenesulfonamido)pentanoic acid

• ChemBase ID: 185731
• Molecular Formular: C13H20N4O5S
• Molecular Mass: 344.3867
• Monoisotopic Mass: 344.11544076
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CCCNC(=N)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C13H20N4O5S/c1-22-9-4-6-10(7-5-9)23(20,21)17-11(12(18)19)3-2-8-16-13(14)15/h4-7,11,17H,2-3,8H2,1H3,(H,18,19)(H4,14,15,16)/t11-/m0/s1
• InChIKey: RPFYHHDKHXNWQH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-(4-methoxybenzenesulfonamido)pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-(4-methoxybenzenesulfonamido)pentanoic acid

Database IDs

• PubChem SID: 164241641
• PubChem CID: 7077194

CALCULATED PROPERTIES

• Acid pKa: 2.7287624
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -1.8637519
• LogD (pH = 7.4): -1.8634992
• Log P: -1.8632977
• Molar Refractivity: 93.5801 cm^3
• Polarizability: 32.835182 Å^3
• Polar Surface Area: 154.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds