cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid

C19H25NO5S — CID 11893366

IUPACcis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C19H25NO5S/c1-25-17(21)11-16(12-7-9-13(26-2)10-8-12)20-18(22)14-5-3-4-6-15(14)19(23)24/h7-10,14-16H,3-6,11H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+,16+/m1/s1
InChIKeyUAXITHCRUDBIMA-PMPSAXMXSA-N
MW379.48 g/mol
LogP3.02
Rot. Bonds7

About cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 11893366) has the molecular formula C19H25NO5S and a molecular weight of 379.48 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID11893366
Molecular FormulaC19H25NO5S
Molecular Weight379.48 g/mol
Exact Mass379.15
IUPAC Namecis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccc(SC)cc1
InChIInChI=1S/C19H25NO5S/c1-25-17(21)11-16(12-7-9-13(26-2)10-8-12)20-18(22)14-5-3-4-6-15(14)19(23)24/h7-10,14-16H,3-6,11H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+,16+/m1/s1
InChIKeyUAXITHCRUDBIMA-PMPSAXMXSA-N
XLogP3.02
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

cis-(1S,2R)-2-[[(1R)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11893368
methyl (3R)-3-(4-methylsulfanylphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 95304839
cis-(1S,2R)-2-[[(1R)-1-(2,5-dimethylphenyl)-3-methoxy-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 11894168
methyl 3-[(2-methylcyclopropanecarbonyl)amino]-3-(4-methylphenyl)propanoate
CID 42920466
methyl (3S)-3-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]-3-(4-methylphenyl)propanoate
CID 124822180
methyl 3-[[(2R)-2-aminopropanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119318306
methyl 3-[[2-methyl-3-(methylamino)propanoyl]amino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774586
2-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 107862038
methyl 3-(2-aminopentanoylamino)-3-(4-methylsulfanylphenyl)propanoate;hydrochloride
CID 119318307
2-[1-(4-methylphenyl)propylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978215
methyl (3S)-3-[[(1S,2S)-2-methylcyclopropanecarbonyl]amino]-3-pyridin-4-ylpropanoate
CID 100667157
methyl 3-[4-(methylamino)butanoylamino]-3-(4-methylsulfanylphenyl)propanoate
CID 119774570

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 11893366) is cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid is COC(=O)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1C(=O)O)c1ccc(SC)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UAXITHCRUDBIMA-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H25NO5S/c1-25-17(21)11-16(12-7-9-13(26-2)10-8-12)20-18(22)14-5-3-4-6-15(14)19(23)24/h7-10,14-16H,3-6,11H2,1-2H3,(H,20,22)(H,23,24)/t14-,15+,16+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 379.48 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[(1S)-3-methoxy-1-(4-methylsulfanylphenyl)-3-oxopropyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11893366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).