methyl (2R)-2-[(2R)-2-(2-amino-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-methylbutanoate hydrochloride

• ChemBase ID: 222306
• Molecular Formular: C21H35ClN6O4
• Molecular Mass: 470.9934
• Monoisotopic Mass: 470.24083131
• SMILES: N(C(=O)[C@H](NC(=O)C(Cc1ccccc1)N)CCCNC(=N)N)[C@@H](C(=O)OC)C(C)C.Cl
• Canonical SMILES: COC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)C(Cc1ccccc1)N)CCCNC(=N)N.Cl
• InChI: InChI=1S/C21H34N6O4.ClH/c1-13(2)17(20(30)31-3)27-19(29)16(10-7-11-25-21(23)24)26-18(28)15(22)12-14-8-5-4-6-9-14;/h4-6,8-9,13,15-17H,7,10-12,22H2,1-3H3,(H,26,28)(H,27,29)(H4,23,24,25);1H/t15?,16-,17-;/m1./s1
• InChIKey: GDVKSPSMMJHSFW-SHZZSZNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[(2R)-2-(2-amino-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-methylbutanoate hydrochloride
• IUPAC Traditional name: methyl (2R)-2-[(2R)-2-(2-amino-3-phenylpropanamido)-5-carbamimidamidopentanamido]-3-methylbutanoate hydrochloride

Database IDs

• PubChem SID: 164278216
• PubChem CID: 52994278

CALCULATED PROPERTIES

• Acid pKa: 12.344653
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.415689
• LogD (pH = 7.4): -2.747364
• Log P: -0.21366294
• Molar Refractivity: 126.9016 cm^3
• Polarizability: 45.696316 Å^3
• Polar Surface Area: 172.42 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl, 0,75 C2H5OH
• Description: Protomers &Tautomers
• Classification: Derivatives & analogs of Natural Compounds