methyl (2S)-2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}propanoate hydrochloride

• ChemBase ID: 186120
• Molecular Formular: C18H27ClN4O6
• Molecular Mass: 430.88318
• Monoisotopic Mass: 430.16191228
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)C)C)C(Cc1ccc(cc1)O)N.Cl
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C)C.Cl
• InChI: InChI=1S/C18H26N4O6.ClH/c1-10(16(25)20-9-15(24)21-11(2)18(27)28-3)22-17(26)14(19)8-12-4-6-13(23)7-5-12;/h4-7,10-11,14,23H,8-9,19H2,1-3H3,(H,20,25)(H,21,24)(H,22,26);1H/t10-,11-,14?;/m0./s1
• InChIKey: VRWBDNHUVXGSBJ-CTLGMTOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}propanoate hydrochloride
• IUPAC Traditional name: methyl (2S)-2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}propanoate hydrochloride

Database IDs

• PubChem SID: 164242030
• PubChem CID: 52993449

CALCULATED PROPERTIES

• Acid pKa: 9.509293
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.4306376
• LogD (pH = 7.4): -1.7598414
• Log P: -1.3987391
• Molar Refractivity: 99.2646 cm^3
• Polarizability: 39.06058 Å^3
• Polar Surface Area: 159.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds