3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid

C27H29Cl3N2O8 — CID 142122499

About 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid (PubChem CID 142122499) has the molecular formula C27H29Cl3N2O8 and a molecular weight of 615.89 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
• PubChem CID: 142122499
• Molecular Formula: C27H29Cl3N2O8
• Molecular Weight: 615.89 g/mol
• Exact Mass: 614.10
• IUPAC Name: 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid
• SMILES: COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc1c(Cl)cc(Cl)cc1Cl)C(C)C
• InChI: InChI=1S/C27H29Cl3N2O8/c1-13(2)25(32-23(35)8-16-7-15(14(3)33)5-6-22(16)39-4)27(38)31-20(11-24(36)37)21(34)12-40-26-18(29)9-17(28)10-19(26)30/h5-7,9-10,13,20,25H,8,11-12H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t20?,25-/m0/s1
• InChIKey: KEPUAULCPLNIKY-KUXBLMNESA-N
• XLogP: 4.15
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.89
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?

The IUPAC name of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid (CID 142122499) is 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc1c(Cl)cc(Cl)cc1Cl)C(C)C.

What is the InChIKey of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?

The InChIKey is KEPUAULCPLNIKY-KUXBLMNESA-N. The full InChI is InChI=1S/C27H29Cl3N2O8/c1-13(2)25(32-23(35)8-16-7-15(14(3)33)5-6-22(16)39-4)27(38)31-20(11-24(36)37)21(34)12-40-26-18(29)9-17(28)10-19(26)30/h5-7,9-10,13,20,25H,8,11-12H2,1-4H3,(H,31,38)(H,32,35)(H,36,37)/t20?,25-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid?

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid has a molecular weight of 615.89 g/mol, XLogP of 4.15, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,4,6-trichlorophenoxy)pentanoic acid is sourced from PubChem (CID 142122499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).