3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C16H29NO3S — CID 26682165

IUPAC3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCC(C)(C)C1CCC(NC(=O)CSCCC(=O)O)CC1
InChIInChI=1S/C16H29NO3S/c1-4-16(2,3)12-5-7-13(8-6-12)17-14(18)11-21-10-9-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOOKOZHFSCAZFIJ-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.31
Rot. Bonds8

About 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 26682165) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID26682165
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCC(C)(C)C1CCC(NC(=O)CSCCC(=O)O)CC1
InChIInChI=1S/C16H29NO3S/c1-4-16(2,3)12-5-7-13(8-6-12)17-14(18)11-21-10-9-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyOOKOZHFSCAZFIJ-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.31
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

3-[3-(Dimethylcarbamoyl)-2,5,5,6,6,9-hexamethyl-7-(propan-2-ylcarbamoyl)decan-2-yl]sulfanylpropanoic acid
CID 134425707
3-[2,5,5-Trimethyl-3-(propan-2-ylcarbamoyl)hexan-2-yl]sulfanylpropanoic acid
CID 153403414
N-[(4-tert-butylcyclohexyl)carbonyl]methionine
CID 3299877
(2S)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 40607521
(2R)-2-[(4-tert-butylcyclohexanecarbonyl)amino]-4-methylsulfanylbutanoic acid
CID 40607523
2-[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 43091423
2-[2-(6-Methylheptan-2-ylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43092588
3-[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237246
3-[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237256
3-[2-[(2,3-Dimethylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237286
3-[2-[1-(2-Bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237295
2-[2-[(2-Methylcyclohexyl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43237391

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 26682165) is 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CCC(C)(C)C1CCC(NC(=O)CSCCC(=O)O)CC1.
What is the InChIKey of 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is OOKOZHFSCAZFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-4-16(2,3)12-5-7-13(8-6-12)17-14(18)11-21-10-9-15(19)20/h12-13H,4-11H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 315.48 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 26682165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).