(3S)-3-[(2S,3R)-2-[(2S)-2-acetamido-4-methylpentanamido]-3-hydroxybutanamido]-4-oxobutanoic acid

• ChemBase ID: 106378
• Molecular Formular: C16H27N3O7
• Molecular Mass: 373.40148
• Monoisotopic Mass: 373.18490022
• SMILES: CC(C)C[C@H](NC(=O)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(=O)O
• InChI: InChI=1S/C16H27N3O7/c1-8(2)5-12(17-10(4)22)15(25)19-14(9(3)21)16(26)18-11(7-20)6-13(23)24/h7-9,11-12,14,21H,5-6H2,1-4H3,(H,17,22)(H,18,26)(H,19,25)(H,23,24)/t9-,11+,12+,14+/m1/s1
• InChIKey: JXLALEHVRQYXCS-XVSYOHENSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[(2S,3R)-2-[(2S)-2-acetamido-4-methylpentanamido]-3-hydroxybutanamido]-4-oxobutanoic acid
• IUPAC Traditional name: (3S)-3-[(2S,3R)-2-[(2S)-2-acetamido-4-methylpentanamido]-3-hydroxybutanamido]-4-oxobutanoic acid
• Synonyms: Ac-Leu-Glu-Thr-Asp-CHO; Ac-LETD-CHO; Ac-Leu-Glu-Thr-Asp-Aldehyde

Database IDs

• PubChem SID: 162105422
• PubChem CID: 25108591

CALCULATED PROPERTIES

• Acid pKa: 3.89055
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -3.624365
• LogD (pH = 7.4): -5.2280183
• Log P: -2.0095556
• Molar Refractivity: 89.282 cm^3
• Polarizability: 35.26656 Å^3
• Polar Surface Area: 161.9 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true