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

C27H31FN2O8 — CID 10280030

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

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid (PubChem CID 10280030) has the molecular formula C27H31FN2O8 and a molecular weight of 530.55 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid
• PubChem CID: 10280030
• Molecular Formula: C27H31FN2O8
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.21
• IUPAC Name: (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid
• SMILES: COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1F)C(C)C
• InChI: InChI=1S/C27H31FN2O8/c1-15(2)26(30-24(33)12-18-11-17(16(3)31)9-10-22(18)37-4)27(36)29-20(13-25(34)35)21(32)14-38-23-8-6-5-7-19(23)28/h5-11,15,20,26H,12-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t20-,26-/m0/s1
• InChIKey: KJUJFWLLJYEDLV-FNZWTVRRSA-N
• XLogP: 2.33
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid (CID 10280030) is (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid is COc1ccc(C(C)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)COc1ccccc1F)C(C)C.

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

The InChIKey is KJUJFWLLJYEDLV-FNZWTVRRSA-N. The full InChI is InChI=1S/C27H31FN2O8/c1-15(2)26(30-24(33)12-18-11-17(16(3)31)9-10-22(18)37-4)27(36)29-20(13-25(34)35)21(32)14-38-23-8-6-5-7-19(23)28/h5-11,15,20,26H,12-14H2,1-4H3,(H,29,36)(H,30,33)(H,34,35)/t20-,26-/m0/s1.

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

(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid has a molecular weight of 530.55 g/mol, XLogP of 2.33, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid is sourced from PubChem (CID 10280030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).