4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

C17H21NO4S — CID 119230024

IUPAC4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSCC(=O)c1ccccc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21NO4S/c19-15(12-4-2-1-3-5-12)10-23-11-16(20)18-14-8-6-13(7-9-14)17(21)22/h1-5,13-14H,6-11H2,(H,18,20)(H,21,22)
InChIKeyGQABOXNZKYUZTA-UHFFFAOYSA-N
MW335.42 g/mol
LogP2.36
Rot. Bonds7

About 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid

4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 119230024) has the molecular formula C17H21NO4S and a molecular weight of 335.42 g/mol. Its IUPAC name is 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
PubChem CID119230024
Molecular FormulaC17H21NO4S
Molecular Weight335.42 g/mol
Exact Mass335.12
IUPAC Name4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(CSCC(=O)c1ccccc1)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H21NO4S/c19-15(12-4-2-1-3-5-12)10-23-11-16(20)18-14-8-6-13(7-9-14)17(21)22/h1-5,13-14H,6-11H2,(H,18,20)(H,21,22)
InChIKeyGQABOXNZKYUZTA-UHFFFAOYSA-N
XLogP2.36
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-phenacylsulfanylacetamide
CID 126798493
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331
4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229704
1-(3-oxo-3-phenylpropanoyl)piperidine-4-carboxylic acid
CID 110465914
N-(1-methylpiperidin-4-yl)-3-oxo-3-phenylpropanamide
CID 110463372
4-[(2-pyridin-3-ylacetyl)amino]cyclohexane-1-carboxylic acid
CID 62689674
4-[(3-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylic acid
CID 61160281
(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
CID 119174108
(2-phenacylsulfanylacetyl) 2-phenacylsulfanylacetate
CID 71371728
cis-(1S,3R)-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675651
4-[[2-(2-methoxyphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 60809174
N-cyclopropyl-2-phenylacetamide
CID 5175687

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid (CID 119230024) is 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is O=C(CSCC(=O)c1ccccc1)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is GQABOXNZKYUZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4S/c19-15(12-4-2-1-3-5-12)10-23-11-16(20)18-14-8-6-13(7-9-14)17(21)22/h1-5,13-14H,6-11H2,(H,18,20)(H,21,22).
What are the key properties of 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid?
4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 335.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenacylsulfanylacetyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119230024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).