2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid

C19H26N2O4 — CID 120546015

IUPAC2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC(CC(=O)NC1(C)CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C19H26N2O4/c1-13(22)20-16(14-8-4-3-5-9-14)12-17(23)21-19(2)11-7-6-10-15(19)18(24)25/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyZDFOGBNLWJVXGQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.40
Rot. Bonds6

About 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid

2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546015) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546015
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC(=O)NC(CC(=O)NC1(C)CCCCC1C(=O)O)c1ccccc1
InChIInChI=1S/C19H26N2O4/c1-13(22)20-16(14-8-4-3-5-9-14)12-17(23)21-19(2)11-7-6-10-15(19)18(24)25/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25)
InChIKeyZDFOGBNLWJVXGQ-UHFFFAOYSA-N
XLogP2.40
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
methyl 1-[(3-acetamido-3-phenylpropanoyl)amino]-4-methylcyclohexane-1-carboxylate
CID 55808852
2-[[2-(2-ethylphenoxy)acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546195
3-acetamido-N-[1-(3-bromophenyl)cyclobutyl]-3-phenylpropanamide
CID 55981804
cis-(1R,2S)-2-methyl-2-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 129468376
2-methyl-2-[[2-[(2-naphthalen-1-ylacetyl)amino]acetyl]amino]cyclohexane-1-carboxylic acid
CID 120545686
(3R)-3-acetamido-N-(2-methylphenyl)-3-phenylpropanamide
CID 2599103
(3R)-3-acetamido-N-(4-methylphenyl)-3-phenylpropanamide
CID 2664823
N-[(1R)-3-[2-[2-(1-adamantyl)acetyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 7799897
2-[2-(4-bromophenyl)propanoylamino]-2-methylcyclohexane-1-carboxylic acid
CID 120545978
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132991

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid (CID 120546015) is 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid is CC(=O)NC(CC(=O)NC1(C)CCCCC1C(=O)O)c1ccccc1.
What is the InChIKey of 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is ZDFOGBNLWJVXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13(22)20-16(14-8-4-3-5-9-14)12-17(23)21-19(2)11-7-6-10-15(19)18(24)25/h3-5,8-9,15-16H,6-7,10-12H2,1-2H3,(H,20,22)(H,21,23)(H,24,25).
What are the key properties of 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid?
2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetamido-3-phenylpropanoyl)amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).