3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid

C9H12N2O3 — CID 115163534

IUPAC3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid
SMILESO=C(O)CC(=O)NCCc1ccc[nH]1
InChIInChI=1S/C9H12N2O3/c12-8(6-9(13)14)11-5-3-7-2-1-4-10-7/h1-2,4,10H,3,5-6H2,(H,11,12)(H,13,14)
InChIKeyIHOTYQHFDQRPQW-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.15
Rot. Bonds5

About 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid

3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid (PubChem CID 115163534) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid
PubChem CID115163534
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid
SMILESO=C(O)CC(=O)NCCc1ccc[nH]1
InChIInChI=1S/C9H12N2O3/c12-8(6-9(13)14)11-5-3-7-2-1-4-10-7/h1-2,4,10H,3,5-6H2,(H,11,12)(H,13,14)
InChIKeyIHOTYQHFDQRPQW-UHFFFAOYSA-N
XLogP0.15
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
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

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162633
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 115166553
2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
N-[2-(1H-pyrrol-2-yl)ethyl]prop-2-ynamide
CID 130684110
2-[[2-(1H-pyrrol-2-yl)ethylamino]methyl]butanedioic acid
CID 115144653
3-amino-N-[2-(1H-pyrrol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 115161673
2-(3-tert-butylphenoxy)-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 59225707
4-[2-(1H-pyrrol-2-yl)ethylamino]butan-2-one
CID 115235928
3-(1H-pyrrol-2-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 110685191
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]hexadecanamide
CID 174517586
2-[carboxymethyl-[2-(1H-pyrrol-2-yl)ethyl]amino]acetic acid
CID 67686258

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid?
The IUPAC name of 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid (CID 115163534) is 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid.
What is the SMILES notation for 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid?
The canonical SMILES for 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid is O=C(O)CC(=O)NCCc1ccc[nH]1.
What is the InChIKey of 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid?
The InChIKey is IHOTYQHFDQRPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c12-8(6-9(13)14)11-5-3-7-2-1-4-10-7/h1-2,4,10H,3,5-6H2,(H,11,12)(H,13,14).
What are the key properties of 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid?
3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.15, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid is sourced from PubChem (CID 115163534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).