4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

C18H24N2O5S — CID 122079391

IUPAC4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)CSCc1cccc(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H24N2O5S/c1-25-16(21)11-26-10-12-3-2-4-15(9-12)20-18(24)19-14-7-5-13(6-8-14)17(22)23/h2-4,9,13-14H,5-8,10-11H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyKEBDKIPZRGFDTB-UHFFFAOYSA-N
MW380.47 g/mol
LogP2.86
Rot. Bonds7

About 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid

4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 122079391) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID122079391
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCOC(=O)CSCc1cccc(NC(=O)NC2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C18H24N2O5S/c1-25-16(21)11-26-10-12-3-2-4-15(9-12)20-18(24)19-14-7-5-13(6-8-14)17(22)23/h2-4,9,13-14H,5-8,10-11H2,1H3,(H,22,23)(H2,19,20,24)
InChIKeyKEBDKIPZRGFDTB-UHFFFAOYSA-N
XLogP2.86
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[3-(methoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031036
4-[(3-methoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61190108
1-[3-(ethylsulfanylmethyl)phenyl]-3-(4-hydroxycyclohexyl)urea
CID 111475151
methyl 2-[[3-[(3-aminocyclopentanecarbonyl)amino]phenyl]methylsulfanyl]acetate
CID 119775531
4-[(3-methylsulfanylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 61183412
methyl 2-[[3-(pyrrolidine-3-carbonylamino)phenyl]methylsulfanyl]acetate
CID 119775567
4-[[3-(2-phenylethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122092860
4-[(3-phenoxyphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122084514
methyl 2-[[3-(piperidine-3-carbonylamino)phenyl]methylsulfanyl]acetate;hydrochloride
CID 119318862
4-[[3-(difluoromethyl)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078754
N-(cyclopropylcarbamoyl)-2-[(3-methoxyphenyl)methylsulfanyl]acetamide
CID 49153739
4-[(3-thiophen-2-ylphenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122078651

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid (CID 122079391) is 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is COC(=O)CSCc1cccc(NC(=O)NC2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is KEBDKIPZRGFDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-25-16(21)11-26-10-12-3-2-4-15(9-12)20-18(24)19-14-7-5-13(6-8-14)17(22)23/h2-4,9,13-14H,5-8,10-11H2,1H3,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid?
4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2-methoxy-2-oxoethyl)sulfanylmethyl]phenyl]carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122079391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).