2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid

C21H31NO3S — CID 122508369

IUPAC2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid
SMILESCc1ccc(SCC(=O)O)c(N(CCC(C)C)C(=O)C2CCCCC2)c1
InChIInChI=1S/C21H31NO3S/c1-15(2)11-12-22(21(25)17-7-5-4-6-8-17)18-13-16(3)9-10-19(18)26-14-20(23)24/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H,23,24)
InChIKeyVSJFLBJMSSFLMX-UHFFFAOYSA-N
MW377.55 g/mol
LogP5.13
Rot. Bonds8

About 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid

2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid (PubChem CID 122508369) has the molecular formula C21H31NO3S and a molecular weight of 377.55 g/mol. Its IUPAC name is 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid
PubChem CID122508369
Molecular FormulaC21H31NO3S
Molecular Weight377.55 g/mol
Exact Mass377.20
IUPAC Name2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid
SMILESCc1ccc(SCC(=O)O)c(N(CCC(C)C)C(=O)C2CCCCC2)c1
InChIInChI=1S/C21H31NO3S/c1-15(2)11-12-22(21(25)17-7-5-4-6-8-17)18-13-16(3)9-10-19(18)26-14-20(23)24/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H,23,24)
InChIKeyVSJFLBJMSSFLMX-UHFFFAOYSA-N
XLogP5.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl] ethanethioate
CID 87121073
3-[N-(cyclohexanecarbonyl)-2,5-dimethylanilino]propanoic acid
CID 82321395
S-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]phenyl] pyridine-3-carbothioate
CID 87120913
N-cyclohexa-1,3-dien-1-yl-N-(3-methylbutyl)cyclohexanecarboxamide
CID 173011232
N-ethyl-N-(3-methylphenyl)cyclohexanecarboxamide
CID 533210
(3S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81120220
3-[N-(cyclobutanecarbonyl)-2-methylanilino]propanoic acid
CID 60831633
N-(3-aminopropyl)-N-(3-methylphenyl)cyclohexanecarboxamide
CID 28766909
S-[2-[cyclohexanecarbonyl(2-ethylbutyl)amino]phenyl] ethanethioate
CID 87120978
N-(3-aminopropyl)-N-(2-methylphenyl)cycloheptanecarboxamide
CID 62586297
3-[4-[cyclohexyl(3-methylbutyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]pentanoic acid
CID 122587341
N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-phenylcyclohexanecarboxamide
CID 1385389

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid (CID 122508369) is 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid is Cc1ccc(SCC(=O)O)c(N(CCC(C)C)C(=O)C2CCCCC2)c1.
What is the InChIKey of 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid?
The InChIKey is VSJFLBJMSSFLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3S/c1-15(2)11-12-22(21(25)17-7-5-4-6-8-17)18-13-16(3)9-10-19(18)26-14-20(23)24/h9-10,13,15,17H,4-8,11-12,14H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid?
2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid has a molecular weight of 377.55 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexanecarbonyl(3-methylbutyl)amino]-4-methylphenyl]sulfanylacetic acid is sourced from PubChem (CID 122508369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).