methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate

C20H28N2O4 — CID 55808852

IUPACmethyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC(NC(C)=O)c2ccccc2)CCC(C)CC1
InChIInChI=1S/C20H28N2O4/c1-14-9-11-20(12-10-14,19(25)26-3)22-18(24)13-17(21-15(2)23)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYNWKFDINOJZSLK-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.49
Rot. Bonds6

About methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55808852) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55808852
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namemethyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CC(NC(C)=O)c2ccccc2)CCC(C)CC1
InChIInChI=1S/C20H28N2O4/c1-14-9-11-20(12-10-14,19(25)26-3)22-18(24)13-17(21-15(2)23)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyYNWKFDINOJZSLK-UHFFFAOYSA-N
XLogP2.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546015
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
(3S)-3-acetamido-N-(2-methoxyphenyl)-3-phenylpropanamide
CID 41075346
N-[(1R)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 7799897
(3R)-3-acetamido-N-[(2R)-1-methoxypropan-2-yl]-3-phenylpropanamide
CID 94816352
methyl 4-methyl-1-[[2-(methylamino)acetyl]amino]cyclohexane-1-carboxylate
CID 119733667
3-acetamido-N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 55677286
methyl 1-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]-4-methylcyclohexane-1-carboxylate
CID 55979639
methyl 4-methyl-1-[[2-(2,4,5-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 11012978
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132735
3-acetamido-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-phenylpropanamide
CID 55387919
3-acetamido-N-[1-(3-bromophenyl)cyclobutyl]-3-phenylpropanamide
CID 55981804

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate (CID 55808852) is methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate is COC(=O)C1(NC(=O)CC(NC(C)=O)c2ccccc2)CCC(C)CC1.
What is the InChIKey of methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is YNWKFDINOJZSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-9-11-20(12-10-14,19(25)26-3)22-18(24)13-17(21-15(2)23)16-7-5-4-6-8-16/h4-8,14,17H,9-13H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55808852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).