3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid

C9H12N2O3 — CID 22737937

IUPAC3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid
SMILESCc1c[nH]cc1C(=O)NCCC(=O)O
InChIInChI=1S/C9H12N2O3/c1-6-4-10-5-7(6)9(14)11-3-2-8(12)13/h4-5,10H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyBMZGNWCKECJSPX-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.53
Rot. Bonds4

About 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid

3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid (PubChem CID 22737937) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid
PubChem CID22737937
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid
SMILESCc1c[nH]cc1C(=O)NCCC(=O)O
InChIInChI=1S/C9H12N2O3/c1-6-4-10-5-7(6)9(14)11-3-2-8(12)13/h4-5,10H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyBMZGNWCKECJSPX-UHFFFAOYSA-N
XLogP0.53
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid (CID 22737937) is 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid is Cc1c[nH]cc1C(=O)NCCC(=O)O.
What is the InChIKey of 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid?
The InChIKey is BMZGNWCKECJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6-4-10-5-7(6)9(14)11-3-2-8(12)13/h4-5,10H,2-3H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid?
3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1H-pyrrole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 22737937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).