5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid

C25H29FN2O6 — CID 76839521

IUPAC5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid
SMILESCc1ccc(Oc2ccccc2)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CF)C(C)C)c1
InChIInChI=1S/C25H29FN2O6/c1-15(2)24(25(33)27-19(13-23(31)32)20(29)14-26)28-22(30)12-17-11-16(3)9-10-21(17)34-18-7-5-4-6-8-18/h4-11,15,19,24H,12-14H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)
InChIKeyAMNPPXLMPFHXFA-UHFFFAOYSA-N
MW472.51 g/mol
LogP2.97
Rot. Bonds12

About 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid

5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid (PubChem CID 76839521) has the molecular formula C25H29FN2O6 and a molecular weight of 472.51 g/mol. Its IUPAC name is 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid
PubChem CID76839521
Molecular FormulaC25H29FN2O6
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid
SMILESCc1ccc(Oc2ccccc2)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CF)C(C)C)c1
InChIInChI=1S/C25H29FN2O6/c1-15(2)24(25(33)27-19(13-23(31)32)20(29)14-26)28-22(30)12-17-11-16(3)9-10-21(17)34-18-7-5-4-6-8-18/h4-11,15,19,24H,12-14H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)
InChIKeyAMNPPXLMPFHXFA-UHFFFAOYSA-N
XLogP2.97
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid with MolForge

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Related Compounds

5-fluoro-3-[[(2S)-2-[[2-(5-(125I)iodo-2-phenoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 10257668
5-acetyloxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid;5-benzoyloxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 91245705
5-(2,6-dimethylbenzoyl)oxy-3-[[(2S)-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 58616922
3-[[(2S)-2-cyclohexyl-2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-5-fluoro-4-oxopentanoic acid
CID 58616934
cyclohexane;ethane;5-fluoro-3-[[2-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]acetyl]amino]-4-oxopentanoic acid
CID 142928564
5-fluoro-3-[[(2R)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxopentanoic acid
CID 133109194
5-benzylsulfanyl-3-[[2-[[2-(5-fluoro-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651128
methyl 2-(5-methyl-2-phenoxyphenyl)acetate
CID 158548362
3-[[(2S)-2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-[(2-fluorophenyl)methylsulfanyl]-4-oxopentanoic acid
CID 59954194
(3S)-3-[[(2S)-2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-(2-fluorophenoxy)-4-oxopentanoic acid
CID 10280030
5-benzylsulfanyl-3-[[2-[[2-(5-hydroxy-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-4-oxopentanoic acid
CID 20651129
3-[[2-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]-3-methylbutanoyl]amino]-5-benzylsulfanyl-4-oxopentanoic acid
CID 20651004

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid (CID 76839521) is 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid is Cc1ccc(Oc2ccccc2)c(CC(=O)NC(C(=O)NC(CC(=O)O)C(=O)CF)C(C)C)c1.
What is the InChIKey of 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid?
The InChIKey is AMNPPXLMPFHXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O6/c1-15(2)24(25(33)27-19(13-23(31)32)20(29)14-26)28-22(30)12-17-11-16(3)9-10-21(17)34-18-7-5-4-6-8-18/h4-11,15,19,24H,12-14H2,1-3H3,(H,27,33)(H,28,30)(H,31,32).
What are the key properties of 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid?
5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid has a molecular weight of 472.51 g/mol, XLogP of 2.97, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[3-methyl-2-[[2-(5-methyl-2-phenoxyphenyl)acetyl]amino]butanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 76839521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).