(2R)-2-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}formamido)-5-carbamimidamidopentanoic acid; tetrakis(acetic acid)

• ChemBase ID: 181533
• Molecular Formular: C23H44N6O12
• Molecular Mass: 596.62846
• Monoisotopic Mass: 596.30172088
• SMILES: N1(C(=O)[C@H](N)C)CCC(C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)CC1.C(=O)(O)C.C(=O)(O)C.C(=O)(O)C.C(=O)(O)C
• Canonical SMILES: NC(=N)NCCC[C@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](N)C.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O
• InChI: InChI=1S/C15H28N6O4.4C2H4O2/c1-9(16)13(23)21-7-4-10(5-8-21)12(22)20-11(14(24)25)3-2-6-19-15(17)18;4*1-2(3)4/h9-11H,2-8,16H2,1H3,(H,20,22)(H,24,25)(H4,17,18,19);4*1H3,(H,3,4)/t9-,11-;;;;/m1..../s1
• InChIKey: CFUAWUGNBGHREU-QJDDDRAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}formamido)-5-carbamimidamidopentanoic acid; tetrakis(acetic acid)
• IUPAC Traditional name: (2R)-2-({1-[(2R)-2-aminopropanoyl]piperidin-4-yl}formamido)-5-carbamimidamidopentanoic acid; tetrakis(acetic acid)

Database IDs

• PubChem SID: 164237443
• PubChem CID: 52993192

CALCULATED PROPERTIES

• Acid pKa: 3.4426873
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -6.6101456
• LogD (pH = 7.4): -4.977475
• Log P: -3.9708498
• Molar Refractivity: 101.218 cm^3
• Polarizability: 35.21414 Å^3
• Polar Surface Area: 174.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 4 CH3COOH
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds