3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid

C19H22N2O4 — CID 119254874

IUPAC3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCCc1c(C(=O)NCC(C(=O)O)c2ccccc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C19H22N2O4/c1-4-14-16(12(3)22)11(2)21-17(14)18(23)20-10-15(19(24)25)13-8-6-5-7-9-13/h5-9,15,21H,4,10H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyPVPPARPBDPBOMT-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.69
Rot. Bonds7

About 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid

3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid (PubChem CID 119254874) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
PubChem CID119254874
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid
SMILESCCc1c(C(=O)NCC(C(=O)O)c2ccccc2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C19H22N2O4/c1-4-14-16(12(3)22)11(2)21-17(14)18(23)20-10-15(19(24)25)13-8-6-5-7-9-13/h5-9,15,21H,4,10H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyPVPPARPBDPBOMT-UHFFFAOYSA-N
XLogP2.69
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-3-ethyl-5-methyl-N-(3-methyl-2-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 60511170
4-acetyl-N-(2-amino-2-phenylethyl)-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 119528709
methyl (2R)-2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylacetate
CID 95295438
4-acetyl-N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119526236
4-acetyl-N-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 55949481
4-acetyl-3-ethyl-5-methyl-N-[(2-methylcyclopropyl)-phenylmethyl]-1H-pyrrole-2-carboxamide
CID 86956197
4-acetyl-3-ethyl-N-[(2R)-2-(ethylamino)propyl]-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 120654198
2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136993
4-acetyl-N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 55875784
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217
4-acetyl-N-[1-(3-bromophenyl)ethyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60506259
4-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
CID 60527517

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid (CID 119254874) is 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid is CCc1c(C(=O)NCC(C(=O)O)c2ccccc2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
The InChIKey is PVPPARPBDPBOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-14-16(12(3)22)11(2)21-17(14)18(23)20-10-15(19(24)25)13-8-6-5-7-9-13/h5-9,15,21H,4,10H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid?
3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 119254874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).