(2S)-2-[(2R)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 196243
• Molecular Formular: C12H25N5O3
• Molecular Mass: 287.3586
• Monoisotopic Mass: 287.19573969
• SMILES: C(=O)(N[C@H](C(=O)O)CCCNC(=N)N)[C@@H](CC(C)C)N
• Canonical SMILES: N[C@@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C
• InChI: InChI=1S/C12H25N5O3/c1-7(2)6-8(13)10(18)17-9(11(19)20)4-3-5-16-12(14)15/h7-9H,3-6,13H2,1-2H3,(H,17,18)(H,19,20)(H4,14,15,16)/t8-,9+/m1/s1
• InChIKey: SENJXOPIZNYLHU-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2R)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-[(2R)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanoic acid

Database IDs

• PubChem SID: 164252153
• PubChem CID: 1800398

CALCULATED PROPERTIES

• Acid pKa: 3.8219776
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -5.0831647
• LogD (pH = 7.4): -3.4512868
• Log P: -2.4304366
• Molar Refractivity: 84.8941 cm^3
• Polarizability: 29.153101 Å^3
• Polar Surface Area: 154.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds