(2S)-2-[(1-aminocyclohexyl)formamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 189031
• Molecular Formular: C13H25N5O3
• Molecular Mass: 299.3693
• Monoisotopic Mass: 299.19573969
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)C1(N)CCCCC1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)C1(N)CCCCC1)CCCNC(=N)N
• InChI: InChI=1S/C13H25N5O3/c14-12(15)17-8-4-5-9(10(19)20)18-11(21)13(16)6-2-1-3-7-13/h9H,1-8,16H2,(H,18,21)(H,19,20)(H4,14,15,17)/t9-/m0/s1
• InChIKey: QBMROCDIDUVASI-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1-aminocyclohexyl)formamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-[(1-aminocyclohexyl)formamido]-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164244941
• PubChem CID: 1789167

CALCULATED PROPERTIES

• Acid pKa: 3.7546122
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.0336595
• LogD (pH = 7.4): -3.5430706
• Log P: -2.2379649
• Molar Refractivity: 87.7806 cm^3
• Polarizability: 30.269386 Å^3
• Polar Surface Area: 154.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds