4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid

C22H33NO5 — CID 10111049

IUPAC4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid
SMILESCOCCC(CC1(C(=O)NCCCc2ccc(OC)cc2)CCCC1)C(=O)O
InChIInChI=1S/C22H33NO5/c1-27-15-11-18(20(24)25)16-22(12-3-4-13-22)21(26)23-14-5-6-17-7-9-19(28-2)10-8-17/h7-10,18H,3-6,11-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRYJNYIUWPGRISX-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.43
Rot. Bonds12

About 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid

4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid (PubChem CID 10111049) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid
PubChem CID10111049
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid
SMILESCOCCC(CC1(C(=O)NCCCc2ccc(OC)cc2)CCCC1)C(=O)O
InChIInChI=1S/C22H33NO5/c1-27-15-11-18(20(24)25)16-22(12-3-4-13-22)21(26)23-14-5-6-17-7-9-19(28-2)10-8-17/h7-10,18H,3-6,11-16H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyRYJNYIUWPGRISX-UHFFFAOYSA-N
XLogP3.43
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[[1-[[(1R,2S)-2-(4-methoxyphenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid
CID 10178427
hnpsPLA2-IIa Inhibitor, 2k
CID 57339614
4-({[1-(4-Methoxyphenyl)cyclopentyl]methyl}amino)-4-oxobutanoic acid
CID 935095
(2S,4R)-2-Butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-6-(4-phenoxy-phenyl)-hexanoic acid
CID 10529720
(2S,4R)-6-(4-Benzyloxy-phenyl)-2-butyl-4-((S)-2,2-dimethyl-1-methylcarbamoyl-propylcarbamoyl)-hexanoic acid
CID 10697393
(2S,4R)-2-butyl-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-[4-(4-methoxyphenyl)phenyl]hexanoic acid
CID 10720864
4-Methoxy-2-[[1-[2-(4-methoxyphenyl)ethylcarbamoyl]cyclopentyl]methyl]butanoic acid
CID 44422268
4-Methoxy-2-[[1-[2-(4-methoxyphenoxy)ethylcarbamoyl]cyclopentyl]methyl]butanoic acid
CID 44422277
(S)-4-methoxy-2-{1-[(1R,2S)-2-(4-methoxy-phenyl)-cyclopropylcarbamoyl]-cyclopentylmethyl}-butyric acid
CID 44422282
2-[1-[2-[(4-Methoxyphenyl)methylamino]-2-oxoethyl]cyclohexyl]acetic acid
CID 2738269
2-(4-hexyloxyphenyl)-3-(N-methylcarbamoyl)propanoic acid
CID 2835325
4-[2-(4-Methoxy-phenyl)-ethylcarbamoyl]-butyric acid
CID 4629663

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid?
The IUPAC name of 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid (CID 10111049) is 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid?
The canonical SMILES for 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid is COCCC(CC1(C(=O)NCCCc2ccc(OC)cc2)CCCC1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid?
The InChIKey is RYJNYIUWPGRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-27-15-11-18(20(24)25)16-22(12-3-4-13-22)21(26)23-14-5-6-17-7-9-19(28-2)10-8-17/h7-10,18H,3-6,11-16H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid?
4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid has a molecular weight of 391.51 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[1-[3-(4-methoxyphenyl)propylcarbamoyl]cyclopentyl]methyl]butanoic acid is sourced from PubChem (CID 10111049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).