dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate

C17H29NO5 — CID 42647548

IUPACdimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate
SMILESCOC(=O)CC(NC(=O)C1CC(C)CCC1C(C)C)C(=O)OC
InChIInChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20)
InChIKeyLMYZZFMHOYGRJD-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.92
Rot. Bonds6

About dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate

dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate (PubChem CID 42647548) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate
PubChem CID42647548
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Namedimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate
SMILESCOC(=O)CC(NC(=O)C1CC(C)CCC1C(C)C)C(=O)OC
InChIInChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20)
InChIKeyLMYZZFMHOYGRJD-UHFFFAOYSA-N
XLogP1.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl N-((5-methyl-2-(isopropyl)cyclohexyl)carbonyl)glycinate
CID 11521869
N-((Ethoxycarbonyl)methyl)-p-menthane-3-carboxamide
CID 11615984
Bacillamidin A
CID 139590717
Bacillamidin B
CID 139590718
Propyl N-[[5-methyl-2-(isopropyl)cyclohexyl]carbonyl]glycinate
CID 56843152
1-fluorobutyl 2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 69258052
Dimethyl 2-(adamantane-1-carbonylamino)butanedioate
CID 17426683
methyl N-[(4-ethylcyclohexyl)carbonyl]valylvalinate
CID 5322729
N-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-D-alanine ethyl ester
CID 11623347
N-[[(1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]carbonyl]-D-alanine methyl ester
CID 11855969
propyl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 11855970
propan-2-yl (2R)-2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]propanoate
CID 11855971

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate?
The IUPAC name of dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate (CID 42647548) is dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate.
What is the SMILES notation for dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate?
The canonical SMILES for dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate is COC(=O)CC(NC(=O)C1CC(C)CCC1C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate?
The InChIKey is LMYZZFMHOYGRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO5/c1-10(2)12-7-6-11(3)8-13(12)16(20)18-14(17(21)23-5)9-15(19)22-4/h10-14H,6-9H2,1-5H3,(H,18,20).
What are the key properties of dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate?
dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate has a molecular weight of 327.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]butanedioate is sourced from PubChem (CID 42647548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).