(2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid

C21H30ClNO4 — CID 15978653

IUPAC(2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
SMILESCOCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIInChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyUOGBJRPKRSUJRU-QGZVFWFLSA-N
MW395.93 g/mol
LogP4.08
Rot. Bonds11

About (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid

(2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid (PubChem CID 15978653) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
PubChem CID15978653
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name(2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
SMILESCOCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O
InChIInChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyUOGBJRPKRSUJRU-QGZVFWFLSA-N
XLogP4.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[3-(4-Fluorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 10271084
NEP-In-1
CID 10272048
4-methoxy-2-[[1-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]cyclopentyl]methyl]butanoic acid
CID 44422183
2-[[1-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]-3-methoxypropanoic acid
CID 44422240
4-Methoxy-2-[[1-(1-phenylpropan-2-ylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 44422267
4-Methoxy-2-[[1-(3-phenylpropylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 44422272
(S)-2-{1-[3-(4-fluoro-phenyl)-propylcarbamoyl]-cyclopentylmethyl}-4-methoxy-butyric acid
CID 44422283
2-[[1-[[(1S,2R)-2-(4-chlorophenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 44422336
2-[[1-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 44422342
4-Methoxy-2-[[1-(2-phenylethylcarbamoyl)cyclopentyl]methyl]butanoic acid
CID 44422343
2-[1-[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl]cyclohexyl]acetic acid
CID 2738146
2-((1-((4-Chlorophenethyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11639199

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The IUPAC name of (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid (CID 15978653) is (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid.
What is the SMILES notation for (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The canonical SMILES for (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid is COCC[C@H](CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The InChIKey is UOGBJRPKRSUJRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30ClNO4/c1-27-14-10-17(19(24)25)15-21(11-2-3-12-21)20(26)23-13-4-5-16-6-8-18(22)9-7-16/h6-9,17H,2-5,10-15H2,1H3,(H,23,26)(H,24,25)/t17-/m1/s1.
What are the key properties of (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
(2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid has a molecular weight of 395.93 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid is sourced from PubChem (CID 15978653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).