(2S)-2-amino-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid

• ChemBase ID: 288499
• Molecular Formular: C13H20N4O4S
• Molecular Mass: 328.3873
• Monoisotopic Mass: 328.12052614
• SMILES: N[C@@H](CCCNC(=N)NS(=O)(=O)c1ccc(C)cc1)C(=O)O
• Canonical SMILES: N=C(NS(=O)(=O)c1ccc(cc1)C)NCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C13H20N4O4S/c1-9-4-6-10(7-5-9)22(20,21)17-13(15)16-8-2-3-11(14)12(18)19/h4-7,11H,2-3,8,14H2,1H3,(H,18,19)(H3,15,16,17)/t11-/m0/s1
• InChIKey: SLTWQHUEZWYAOI-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-[3-(4-methylbenzenesulfonyl)carbamimidamido]pentanoic acid
• Synonyms: (S)-2-Amino-5-(3-tosylguanidino)pentanoic acid

Database IDs

• CAS Number: 4353-32-6
• MDL Number: MFCD00077167
• PubChem SID: 180674030
• PubChem CID: 7408233

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 1.465787
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.2919335
• LogD (pH = 7.4): -1.7165385
• Log P: -1.7165432
• Molar Refractivity: 92.1581 cm^3
• Polarizability: 32.403297 Å^3
• Polar Surface Area: 145.37 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Purity: 95+%