2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid

C17H31NO3S — CID 108744479

IUPAC2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCCCC1CCC(C(=O)NC(CCSCC)C(=O)O)CC1
InChIInChI=1S/C17H31NO3S/c1-3-5-6-13-7-9-14(10-8-13)16(19)18-15(17(20)21)11-12-22-4-2/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFBKMUIWRTZEKRY-UHFFFAOYSA-N
MW329.51 g/mol
LogP3.70
Rot. Bonds10

About 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid

2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid (PubChem CID 108744479) has the molecular formula C17H31NO3S and a molecular weight of 329.51 g/mol. Its IUPAC name is 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid
PubChem CID108744479
Molecular FormulaC17H31NO3S
Molecular Weight329.51 g/mol
Exact Mass329.20
IUPAC Name2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid
SMILESCCCCC1CCC(C(=O)NC(CCSCC)C(=O)O)CC1
InChIInChI=1S/C17H31NO3S/c1-3-5-6-13-7-9-14(10-8-13)16(19)18-15(17(20)21)11-12-22-4-2/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFBKMUIWRTZEKRY-UHFFFAOYSA-N
XLogP3.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.70
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

(2R)-2-[(4-butylcyclohexanecarbonyl)amino]pentanoic acid
CID 107563614
2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 126843797
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
(2S)-2-[[4-(4-methylpentyl)cyclohexanecarbonyl]amino]pentanedioic acid
CID 22812711
2-(piperidine-4-carbonylamino)hexanoic acid
CID 61160247
4-butyl-N-(4-chlorobutan-2-yl)cyclohexane-1-carboxamide
CID 83180503
N-(5-bromopentan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 113276065
N-(1-bromopropan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 114310551
3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
CID 22422561
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
4-butyl-N-(4-methylpent-1-yn-3-yl)cyclohexane-1-carboxamide
CID 114202471
(2R)-2-[[4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid;hydrochloride
CID 52994209

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid (CID 108744479) is 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid is CCCCC1CCC(C(=O)NC(CCSCC)C(=O)O)CC1.
What is the InChIKey of 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid?
The InChIKey is FBKMUIWRTZEKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3S/c1-3-5-6-13-7-9-14(10-8-13)16(19)18-15(17(20)21)11-12-22-4-2/h13-15H,3-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid?
2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid has a molecular weight of 329.51 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylcyclohexanecarbonyl)amino]-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 108744479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).