1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid

C20H28N2O4 — CID 120539890

IUPAC1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC(CC(=O)N(C)C1(C(=O)O)CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C20H28N2O4/c1-14-7-9-16(10-8-14)17(21-15(2)23)13-18(24)22(3)20(19(25)26)11-5-4-6-12-20/h7-10,17H,4-6,11-13H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyJXICZQQWLYBQLY-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.81
Rot. Bonds6

About 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539890) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539890
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NC(CC(=O)N(C)C1(C(=O)O)CCCCC1)c1ccc(C)cc1
InChIInChI=1S/C20H28N2O4/c1-14-7-9-16(10-8-14)17(21-15(2)23)13-18(24)22(3)20(19(25)26)11-5-4-6-12-20/h7-10,17H,4-6,11-13H2,1-3H3,(H,21,23)(H,25,26)
InChIKeyJXICZQQWLYBQLY-UHFFFAOYSA-N
XLogP2.81
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-acetamido-N-methyl-3-(4-methylphenyl)-N-(2-methylpropyl)propanamide
CID 134058928
(3S)-3-acetamido-N-methyl-3-(4-methylphenyl)-N-[(1R)-1-pyridin-4-ylethyl]propanamide
CID 95585277
3-acetamido-3-(4-chlorophenyl)-N-(1-cyanocyclobutyl)-N-methylpropanamide
CID 51094682
(2S)-2-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 119238260
3-acetamido-3-(4-methylphenyl)-N,N-bis(prop-2-enyl)propanamide
CID 75854684
3-acetamido-3-(4-methoxyphenyl)-N-methyl-N-[1-(4-methylphenyl)ethyl]propanamide
CID 134054363
3-acetamido-N-methyl-3-(4-methylphenyl)-N-pyrrolidin-3-ylpropanamide;hydrochloride
CID 119553846
1-[3-acetamido-3-(4-methylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258935
2-[4-[[3-acetamido-3-(4-methylphenyl)propanoyl]amino]oxan-4-yl]acetic acid
CID 119215249
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
3-acetamido-N-[2-(ethylamino)ethyl]-3-(4-methylphenyl)propanamide
CID 119508593

Frequently Asked Questions

What is the IUPAC name of 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120539890) is 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid is CC(=O)NC(CC(=O)N(C)C1(C(=O)O)CCCCC1)c1ccc(C)cc1.
What is the InChIKey of 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JXICZQQWLYBQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-14-7-9-16(10-8-14)17(21-15(2)23)13-18(24)22(3)20(19(25)26)11-5-4-6-12-20/h7-10,17H,4-6,11-13H2,1-3H3,(H,21,23)(H,25,26).
What are the key properties of 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 360.45 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-acetamido-3-(4-methylphenyl)propanoyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).