3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid

C27H30BrFN2O8 — CID 142122458

About 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid (PubChem CID 142122458) has the molecular formula C27H30BrFN2O8 and a molecular weight of 609.45 g/mol. Its IUPAC name is 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid
• PubChem CID: 142122458
• Molecular Formula: C27H30BrFN2O8
• Molecular Weight: 609.45 g/mol
• Exact Mass: 608.12
• IUPAC Name: 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid
• SMILES: COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc1ccc(Br)cc1F)C(C)C
• InChI: InChI=1S/C27H30BrFN2O8/c1-14(2)26(31-24(34)10-17-9-16(15(3)32)5-7-22(17)38-4)27(37)30-20(12-25(35)36)21(33)13-39-23-8-6-18(28)11-19(23)29/h5-9,11,14,20,26H,10,12-13H2,1-4H3,(H,30,37)(H,31,34)(H,35,36)/t20?,26-/m0/s1
• InChIKey: ZYIZOFJTKJFNAD-GHZUAHJPSA-N
• XLogP: 3.09
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.45
LogP ≤ 5	3.09
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]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid?

The IUPAC name of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid (CID 142122458) is 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid?

The canonical SMILES for 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc1ccc(Br)cc1F)C(C)C.

What is the InChIKey of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid?

The InChIKey is ZYIZOFJTKJFNAD-GHZUAHJPSA-N. The full InChI is InChI=1S/C27H30BrFN2O8/c1-14(2)26(31-24(34)10-17-9-16(15(3)32)5-7-22(17)38-4)27(37)30-20(12-25(35)36)21(33)13-39-23-8-6-18(28)11-19(23)29/h5-9,11,14,20,26H,10,12-13H2,1-4H3,(H,30,37)(H,31,34)(H,35,36)/t20?,26-/m0/s1.

What are the key properties of 3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid?

3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid has a molecular weight of 609.45 g/mol, XLogP of 3.09, 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]-5-(4-bromo-2-fluorophenoxy)-4-oxopentanoic acid is sourced from PubChem (CID 142122458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).