1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

C23H29NO3S — CID 25482787

IUPAC1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCC(C)Cc1ccc([C@H](NC(=O)CC2(C(=O)O)CCCC2)c2cccs2)cc1
InChIInChI=1S/C23H29NO3S/c1-16(2)14-17-7-9-18(10-8-17)21(19-6-5-13-28-19)24-20(25)15-23(22(26)27)11-3-4-12-23/h5-10,13,16,21H,3-4,11-12,14-15H2,1-2H3,(H,24,25)(H,26,27)/t21-/m0/s1
InChIKeyRESIIESIUUGTTK-NRFANRHFSA-N
MW399.56 g/mol
LogP5.19
Rot. Bonds8

About 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid

1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (PubChem CID 25482787) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
PubChem CID25482787
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid
SMILESCC(C)Cc1ccc([C@H](NC(=O)CC2(C(=O)O)CCCC2)c2cccs2)cc1
InChIInChI=1S/C23H29NO3S/c1-16(2)14-17-7-9-18(10-8-17)21(19-6-5-13-28-19)24-20(25)15-23(22(26)27)11-3-4-12-23/h5-10,13,16,21H,3-4,11-12,14-15H2,1-2H3,(H,24,25)(H,26,27)/t21-/m0/s1
InChIKeyRESIIESIUUGTTK-NRFANRHFSA-N
XLogP5.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid with MolForge

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Related Compounds

N-(1-cyanocyclopentyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 9126261
N'-acetyl-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetohydrazide
CID 9126293
N-(methylcarbamoyl)-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 9126196
N-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]-2-phenylacetamide
CID 7669881
1-(2,2-dimethylpropanoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]piperidine-4-carboxamide
CID 55454351
1-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60662211
(2R)-N-carbamoyl-2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]propanamide
CID 9126245
2-(1-aminocyclopentyl)-N-(2-methyl-1-thiophen-2-ylpropyl)acetamide
CID 64685035
N-(2-methoxyphenyl)-2-[[(R)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]acetamide
CID 41088668
1-[2-oxo-2-(propan-2-ylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529300
3-amino-N-[(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]propanamide
CID 119273511
4-(methoxysulfamoyl)-N-[[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]benzamide
CID 55825217

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid (CID 25482787) is 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is CC(C)Cc1ccc([C@H](NC(=O)CC2(C(=O)O)CCCC2)c2cccs2)cc1.
What is the InChIKey of 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
The InChIKey is RESIIESIUUGTTK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-16(2)14-17-7-9-18(10-8-17)21(19-6-5-13-28-19)24-20(25)15-23(22(26)27)11-3-4-12-23/h5-10,13,16,21H,3-4,11-12,14-15H2,1-2H3,(H,24,25)(H,26,27)/t21-/m0/s1.
What are the key properties of 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid?
1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid has a molecular weight of 399.56 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(S)-[4-(2-methylpropyl)phenyl]-thiophen-2-ylmethyl]amino]-2-oxoethyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 25482787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).