1,4-dimethyl (2S)-2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}butanedioate hydrochloride

• ChemBase ID: 181193
• Molecular Formular: C20H29ClN4O8
• Molecular Mass: 488.91926
• Monoisotopic Mass: 488.16739159
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@@H](CC(=O)OC)C(=O)OC)C)C(Cc1ccc(cc1)O)N.Cl
• Canonical SMILES: COC(=O)[C@H](CC(=O)OC)NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)O)N)C.Cl
• InChI: InChI=1S/C20H28N4O8.ClH/c1-11(23-19(29)14(21)8-12-4-6-13(25)7-5-12)18(28)22-10-16(26)24-15(20(30)32-3)9-17(27)31-2;/h4-7,11,14-15,25H,8-10,21H2,1-3H3,(H,22,28)(H,23,29)(H,24,26);1H/t11-,14?,15-;/m0./s1
• InChIKey: KXLUCRIIHODFNI-PCYFNFOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl (2S)-2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}butanedioate hydrochloride
• IUPAC Traditional name: 1,4-dimethyl (2S)-2-{2-[(2S)-2-[2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]acetamido}butanedioate hydrochloride

Database IDs

• PubChem SID: 164237103
• PubChem CID: 52993161

CALCULATED PROPERTIES

• Acid pKa: 9.507918
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.92655
• LogD (pH = 7.4): -2.2557707
• Log P: -1.8950455
• Molar Refractivity: 110.0691 cm^3
• Polarizability: 43.589077 Å^3
• Polar Surface Area: 186.15 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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