3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid

C18H21N3O3 — CID 122004708

IUPAC3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(C)CCC(=O)O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H21N3O3/c1-13(20-18(24)21(2)12-9-17(22)23)14-3-5-15(6-4-14)16-7-10-19-11-8-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyWKVOUBLXNYCGJA-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.93
Rot. Bonds6

About 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid

3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid (PubChem CID 122004708) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
PubChem CID122004708
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid
SMILESCC(NC(=O)N(C)CCC(=O)O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C18H21N3O3/c1-13(20-18(24)21(2)12-9-17(22)23)14-3-5-15(6-4-14)16-7-10-19-11-8-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyWKVOUBLXNYCGJA-UHFFFAOYSA-N
XLogP2.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-pyridin-4-ylphenyl)ethylamino]propanoic acid
CID 139017053
2-(methylamino)-N-[1-(4-pyridin-4-ylphenyl)ethyl]acetamide
CID 120704833
3-[[(1R)-1-(3-fluoro-4-methylphenyl)ethyl]carbamoyl-methylamino]propanoic acid
CID 122015949
3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
3-[methyl-[[(1R)-1-pyridin-4-ylethyl]sulfamoyl]amino]propanoic acid
CID 81404403
1-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]-1-(pyridin-4-ylmethyl)urea
CID 86999519
3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
CID 62966418
3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001267
1-[(2-hydroxycyclohexyl)methyl]-1-methyl-3-(1-pyridin-4-ylethyl)urea
CID 75483877
3-[methyl-[1-[4-[(3-methylphenyl)methoxy]phenyl]ethylcarbamoyl]amino]propanoic acid
CID 122000527
(3R)-N,N-dimethyl-3-[[(1S)-1-(4-pyridin-4-ylphenyl)ethyl]amino]butanamide
CID 97323209
2-(methylamino)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 81409723

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid (CID 122004708) is 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid is CC(NC(=O)N(C)CCC(=O)O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is WKVOUBLXNYCGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13(20-18(24)21(2)12-9-17(22)23)14-3-5-15(6-4-14)16-7-10-19-11-8-16/h3-8,10-11,13H,9,12H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid?
3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 327.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122004708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).