3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid

C20H25N3O4 — CID 175190623

IUPAC3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid
SMILESCC(=O)N(C)c1cccc(CC(NC(=O)C2CCC(C#N)CC2)C(=O)O)c1
InChIInChI=1S/C20H25N3O4/c1-13(24)23(2)17-5-3-4-15(10-17)11-18(20(26)27)22-19(25)16-8-6-14(12-21)7-9-16/h3-5,10,14,16,18H,6-9,11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyIMSLUQWAZRTBJQ-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.11
Rot. Bonds6

About 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid

3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid (PubChem CID 175190623) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid
PubChem CID175190623
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid
SMILESCC(=O)N(C)c1cccc(CC(NC(=O)C2CCC(C#N)CC2)C(=O)O)c1
InChIInChI=1S/C20H25N3O4/c1-13(24)23(2)17-5-3-4-15(10-17)11-18(20(26)27)22-19(25)16-8-6-14(12-21)7-9-16/h3-5,10,14,16,18H,6-9,11H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyIMSLUQWAZRTBJQ-UHFFFAOYSA-N
XLogP2.11
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid with MolForge

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Related Compounds

tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate
CID 175191207
N-[(2S)-1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]cyclopropanecarboxamide
CID 71999049
(2S)-2-acetamido-3-[3-(dimethylamino)phenyl]propanoic acid
CID 67532341
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420
5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid
CID 175206957
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[(4-aminocyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 104902026
2-(cyclooctanecarbonylamino)-3-phenylpropanoic acid
CID 120512134
ethanol;(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 68836892
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114

Frequently Asked Questions

What is the IUPAC name of 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid (CID 175190623) is 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid is CC(=O)N(C)c1cccc(CC(NC(=O)C2CCC(C#N)CC2)C(=O)O)c1.
What is the InChIKey of 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is IMSLUQWAZRTBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13(24)23(2)17-5-3-4-15(10-17)11-18(20(26)27)22-19(25)16-8-6-14(12-21)7-9-16/h3-5,10,14,16,18H,6-9,11H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid?
3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 175190623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).