3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid

C7H8N2O3 — CID 115163232

IUPAC3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid
SMILESO=C(O)CC(=O)Nc1cc[nH]c1
InChIInChI=1S/C7H8N2O3/c10-6(3-7(11)12)9-5-1-2-8-4-5/h1-2,4,8H,3H2,(H,9,10)(H,11,12)
InChIKeyRETGDEGGVCAZPT-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.43
Rot. Bonds3

About 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid

3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid (PubChem CID 115163232) has the molecular formula C7H8N2O3 and a molecular weight of 168.15 g/mol. Its IUPAC name is 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid
PubChem CID115163232
Molecular FormulaC7H8N2O3
Molecular Weight168.15 g/mol
Exact Mass168.05
IUPAC Name3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid
SMILESO=C(O)CC(=O)Nc1cc[nH]c1
InChIInChI=1S/C7H8N2O3/c10-6(3-7(11)12)9-5-1-2-8-4-5/h1-2,4,8H,3H2,(H,9,10)(H,11,12)
InChIKeyRETGDEGGVCAZPT-UHFFFAOYSA-N
XLogP0.43
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-methyl-N-(1H-pyrrol-3-yl)pentanamide
CID 115157506
4-amino-3-methyl-N-(1H-pyrrol-3-yl)butanamide
CID 115156226
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
5-(1H-pyrrol-3-ylamino)pentanoic acid
CID 115218878
3-(hydroxymethyl)-N-(1H-pyrrol-3-yl)oxetane-3-carboxamide
CID 115185211
4-amino-2,2-dimethyl-N-(1H-pyrrol-3-yl)butanamide
CID 115156893
3-[4-(diethylamino)anilino]-3-oxopropanoic acid
CID 62230045
3-amino-4-(1H-pyrrol-3-ylamino)butanoic acid
CID 115241470
3-(1H-pyrrol-3-ylcarbamoyl)oxetane-3-carboxylic acid
CID 115184907
3-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-3-oxopropanoic acid
CID 62230900
3-(4-methylsulfanylanilino)-3-oxopropanoic acid
CID 62230727
3-methyl-2-(methylaminomethyl)-N-(1H-pyrrol-3-yl)butanamide
CID 115187638

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid?
The IUPAC name of 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid (CID 115163232) is 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid.
What is the SMILES notation for 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid?
The canonical SMILES for 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid is O=C(O)CC(=O)Nc1cc[nH]c1.
What is the InChIKey of 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid?
The InChIKey is RETGDEGGVCAZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3/c10-6(3-7(11)12)9-5-1-2-8-4-5/h1-2,4,8H,3H2,(H,9,10)(H,11,12).
What are the key properties of 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid?
3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid has a molecular weight of 168.15 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-(1H-pyrrol-3-ylamino)propanoic acid is sourced from PubChem (CID 115163232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).