2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid

C14H25NO3S — CID 120526444

IUPAC2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid
SMILESCC(C)C1CCC(C(=O)NCCSCC(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-10(2)11-3-5-12(6-4-11)14(18)15-7-8-19-9-13(16)17/h10-12H,3-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyRGDVNPDANCYRRV-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.38
Rot. Bonds7

About 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid

2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid (PubChem CID 120526444) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid
PubChem CID120526444
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid
SMILESCC(C)C1CCC(C(=O)NCCSCC(=O)O)CC1
InChIInChI=1S/C14H25NO3S/c1-10(2)11-3-5-12(6-4-11)14(18)15-7-8-19-9-13(16)17/h10-12H,3-9H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyRGDVNPDANCYRRV-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.38
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-[2-[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]ethylsulfanyl]acetic acid
CID 119242524
2-[2-[(1-ethylsulfonylpiperidine-4-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119241575
N-pentyl-4-propan-2-ylcyclohexane-1-carboxamide
CID 166944629
2-[2-[[1-(2-methylbutanoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242528
3-methyl-4-[(4-propan-2-ylcyclohexanecarbonyl)amino]butanoic acid
CID 120536964
2-[2-[(2,2-dimethylcyclopropanecarbonyl)amino]ethylsulfanyl]acetic acid
CID 120526564
2-[2-(2-methoxypropanoylamino)ethylsulfanyl]acetic acid
CID 115731510
2-[2-[(1-butanoylpiperidine-3-carbonyl)amino]ethylsulfanyl]acetic acid
CID 119242681
2-[2-[[1-(3-phenylpropanoyl)piperidine-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119242488
ethane;N-hydroxy-4-propan-2-ylcyclohexane-1-carboxamide
CID 167456902
4-(2-tert-butylsulfanylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120674071
2-[2-[[1-(4-methylbenzoyl)piperidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241765

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid (CID 120526444) is 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid is CC(C)C1CCC(C(=O)NCCSCC(=O)O)CC1.
What is the InChIKey of 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid?
The InChIKey is RGDVNPDANCYRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-10(2)11-3-5-12(6-4-11)14(18)15-7-8-19-9-13(16)17/h10-12H,3-9H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid?
2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid has a molecular weight of 287.43 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-propan-2-ylcyclohexanecarbonyl)amino]ethylsulfanyl]acetic acid is sourced from PubChem (CID 120526444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).