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

C15H22N2O4 — CID 119237217

IUPAC3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCCc1c(C(=O)NCC(C)C(=O)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H22N2O4/c1-5-6-11-12(10(4)18)9(3)17-13(11)14(19)16-7-8(2)15(20)21/h8,17H,5-7H2,1-4H3,(H,16,19)(H,20,21)
InChIKeyUQGJCPJECWYMSD-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.93
Rot. Bonds7

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

3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 119237217) 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)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
PubChem CID119237217
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid
SMILESCCCc1c(C(=O)NCC(C)C(=O)O)[nH]c(C)c1C(C)=O
InChIInChI=1S/C15H22N2O4/c1-5-6-11-12(10(4)18)9(3)17-13(11)14(19)16-7-8(2)15(20)21/h8,17H,5-7H2,1-4H3,(H,16,19)(H,20,21)
InChIKeyUQGJCPJECWYMSD-UHFFFAOYSA-N
XLogP1.93
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid (CID 119237217) is 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid is CCCc1c(C(=O)NCC(C)C(=O)O)[nH]c(C)c1C(C)=O.
What is the InChIKey of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is UQGJCPJECWYMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-6-11-12(10(4)18)9(3)17-13(11)14(19)16-7-8(2)15(20)21/h8,17H,5-7H2,1-4H3,(H,16,19)(H,20,21).
What are the key properties of 3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid?
3-[(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 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)amino]-2-methylpropanoic acid is sourced from PubChem (CID 119237217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).