2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid

C9H12N2O3 — CID 59602021

IUPAC2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-6(12)11-8(9(13)14)4-7-2-3-10-5-7/h2-3,5,8,10H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyWPSIWWJOBUADCY-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.15
Rot. Bonds4

About 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid

2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid (PubChem CID 59602021) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid
PubChem CID59602021
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid
SMILESCC(=O)NC(Cc1cc[nH]c1)C(=O)O
InChIInChI=1S/C9H12N2O3/c1-6(12)11-8(9(13)14)4-7-2-3-10-5-7/h2-3,5,8,10H,4H2,1H3,(H,11,12)(H,13,14)
InChIKeyWPSIWWJOBUADCY-UHFFFAOYSA-N
XLogP0.15
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 ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid (CID 59602021) is 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid is CC(=O)NC(Cc1cc[nH]c1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid?
The InChIKey is WPSIWWJOBUADCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-6(12)11-8(9(13)14)4-7-2-3-10-5-7/h2-3,5,8,10H,4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid?
2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(1H-pyrrol-3-yl)propanoic acid is sourced from PubChem (CID 59602021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).