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

C13H18N2O4 — CID 119209304

IUPAC2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)C(=O)O)c1C
InChIInChI=1S/C13H18N2O4/c1-6-10(9(4)16)7(2)14-11(6)12(17)15(5)8(3)13(18)19/h8,14H,1-5H3,(H,18,19)
InChIKeyNROZPDZRLZAWNH-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.38
Rot. Bonds4

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

2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid (PubChem CID 119209304) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
PubChem CID119209304
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid
SMILESCC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)C(=O)O)c1C
InChIInChI=1S/C13H18N2O4/c1-6-10(9(4)16)7(2)14-11(6)12(17)15(5)8(3)13(18)19/h8,14H,1-5H3,(H,18,19)
InChIKeyNROZPDZRLZAWNH-UHFFFAOYSA-N
XLogP1.38
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[(1R)-1-cyclopropylethyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 51547417
4-acetyl-N-benzhydryl-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 2091172
4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4239577
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 119136328
4-acetyl-N-(2-methoxyethyl)-3,5-dimethyl-N-(2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 32953599
4-acetyl-N-[(2R)-2-(ethylamino)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120651755
4-acetyl-N-[(2S)-1-aminopropan-2-yl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 120507986
2-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-cyclopropylamino]propanoic acid
CID 119203195
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[methyl(2-phenoxyethyl)amino]propan-1-one
CID 8754963
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 31282206
1-phenylethyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16500468
(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695708

Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid (CID 119209304) is 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid is CC(=O)c1c(C)[nH]c(C(=O)N(C)C(C)C(=O)O)c1C.
What is the InChIKey of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
The InChIKey is NROZPDZRLZAWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-6-10(9(4)16)7(2)14-11(6)12(17)15(5)8(3)13(18)19/h8,14H,1-5H3,(H,18,19).
What are the key properties of 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid?
2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)-methylamino]propanoic acid is sourced from PubChem (CID 119209304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).