3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid

C15H22N2O4 — CID 119232908

IUPAC3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCCCc1c(C(=O)N(C)CCC(=O)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H22N2O4/c1-5-6-11-13(10(3)18)9(2)16-14(11)15(21)17(4)8-7-12(19)20/h16H,5-8H2,1-4H3,(H,19,20)
InChIKeyZSQAPWJMGLGCOH-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.02
Rot. Bonds7

About 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid

3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid (PubChem CID 119232908) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
PubChem CID119232908
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCCCc1c(C(=O)N(C)CCC(=O)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H22N2O4/c1-5-6-11-13(10(3)18)9(2)16-14(11)15(21)17(4)8-7-12(19)20/h16H,5-8H2,1-4H3,(H,19,20)
InChIKeyZSQAPWJMGLGCOH-UHFFFAOYSA-N
XLogP2.02
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]hexanoic acid
CID 119220023
4-acetyl-N-(3-amino-2,2-dimethylpropyl)-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 119655121
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 119237217
4-acetyl-5-methyl-N-[3-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 119432269
4-acetyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N,5-dimethyl-3-propyl-1H-pyrrole-2-carboxamide
CID 94171292
4-acetyl-5-methyl-N-[2-(methylamino)propyl]-3-propyl-1H-pyrrole-2-carboxamide
CID 120829396
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120655497
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120508905
4-acetyl-N-(2-amino-2-phenylethyl)-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 119528709
4-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 119229808
3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 119208068
4-acetyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
CID 120946611

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid (CID 119232908) is 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid is CCCc1c(C(=O)N(C)CCC(=O)O)[nH]c(C)c1C(C)=O.
What is the InChIKey of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is ZSQAPWJMGLGCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-6-11-13(10(3)18)9(2)16-14(11)15(21)17(4)8-7-12(19)20/h16H,5-8H2,1-4H3,(H,19,20).
What are the key properties of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 294.35 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119232908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).