[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate

C18H24N2O6 — CID 9467892

IUPAC[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H24N2O6/c1-10-4-3-5-14(11(10)2)19-18(25)20-16(23)9-26-17(24)13-7-6-12(21)8-15(13)22/h6-8,10-11,14,21-22H,3-5,9H2,1-2H3,(H2,19,20,23,25)/t10-,11+,14-/m1/s1
InChIKeyXJRRQFXQOMNVDG-UHIISALHSA-N
MW364.40 g/mol
LogP1.91
Rot. Bonds4

About [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate

[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (PubChem CID 9467892) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
PubChem CID9467892
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(O)cc1O
InChIInChI=1S/C18H24N2O6/c1-10-4-3-5-14(11(10)2)19-18(25)20-16(23)9-26-17(24)13-7-6-12(21)8-15(13)22/h6-8,10-11,14,21-22H,3-5,9H2,1-2H3,(H2,19,20,23,25)/t10-,11+,14-/m1/s1
InChIKeyXJRRQFXQOMNVDG-UHIISALHSA-N
XLogP1.91
TPSA124.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate with MolForge

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Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2,4-dihydroxybenzoate
CID 11926244
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7500153
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2-hydroxybenzoate
CID 7798258
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 6597138
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 3-methylbenzoate
CID 31227624
[2-[(2,3-dimethylcyclohexyl)carbamoylamino]-2-oxoethyl] 1,5-dimethylpyrazole-4-carboxylate
CID 17468471
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 11904651
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-hydroxybenzoate
CID 11906446
[2-[[(1R,2R)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604275
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 11907852
[2-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7951623
[2-(cyclopentylamino)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 2536840

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The IUPAC name of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate (CID 9467892) is [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate.
What is the SMILES notation for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The canonical SMILES for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)NC(=O)COC(=O)c1ccc(O)cc1O.
What is the InChIKey of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
The InChIKey is XJRRQFXQOMNVDG-UHIISALHSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-10-4-3-5-14(11(10)2)19-18(25)20-16(23)9-26-17(24)13-7-6-12(21)8-15(13)22/h6-8,10-11,14,21-22H,3-5,9H2,1-2H3,(H2,19,20,23,25)/t10-,11+,14-/m1/s1.
What are the key properties of [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate?
[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate has a molecular weight of 364.40 g/mol, XLogP of 1.91, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamoylamino]-2-oxoethyl] 2,4-dihydroxybenzoate is sourced from PubChem (CID 9467892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).