3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid

C8H10N2O3 — CID 53424173

IUPAC3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc[nH]1
InChIInChI=1S/C8H10N2O3/c9-5(4-7(11)12)8(13)6-2-1-3-10-6/h1-3,5,10H,4,9H2,(H,11,12)
InChIKeyGBVNGYNWYPMFOP-UHFFFAOYSA-N
MW182.18 g/mol
LogP-0.00
Rot. Bonds4

About 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid

3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid (PubChem CID 53424173) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
PubChem CID53424173
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid
SMILESNC(CC(=O)O)C(=O)c1ccc[nH]1
InChIInChI=1S/C8H10N2O3/c9-5(4-7(11)12)8(13)6-2-1-3-10-6/h1-3,5,10H,4,9H2,(H,11,12)
InChIKeyGBVNGYNWYPMFOP-UHFFFAOYSA-N
XLogP-0.00
TPSA96.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(115N)1H-pyrrole-2-carboxylic acid
CID 58083588
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
4-amino-3-methyl-4-(1H-pyrrol-2-yl)butanoic acid
CID 116938180
(3S)-3-amino-3-(2-sulfanylidene-1H-pyridin-3-yl)propanoic acid
CID 55273447
2-phenyl-1-(1H-pyrrol-2-yl)butan-1-one
CID 63748008
3-amino-4-[methyl-[2-(1H-pyrrol-2-yl)ethyl]amino]-4-oxobutanoic acid
CID 115181349
(3S)-3-amino-4-[2-(2,3-dihydroxypropoxy)phenyl]-4-oxobutanoic acid
CID 54086744
N-(2-aminopropyl)-1H-pyrrole-2-carboxamide
CID 63732088
2-(1H-pyrrole-2-carbonylamino)oxyacetic acid
CID 63931399
3-methyl-2-phenyl-1-(1H-pyrrol-2-yl)pentan-1-one
CID 63750151
2-(1H-pyrrole-2-carbonylamino)pentanedioic acid
CID 60832834
3-amino-4-(methylamino)-4-(1H-pyrrol-2-yl)butanoic acid
CID 116957911

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid?
The IUPAC name of 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid (CID 53424173) is 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid?
The canonical SMILES for 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid is NC(CC(=O)O)C(=O)c1ccc[nH]1.
What is the InChIKey of 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid?
The InChIKey is GBVNGYNWYPMFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-5(4-7(11)12)8(13)6-2-1-3-10-6/h1-3,5,10H,4,9H2,(H,11,12).
What are the key properties of 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid?
3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid has a molecular weight of 182.18 g/mol, XLogP of -0.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-oxo-4-(1H-pyrrol-2-yl)butanoic acid is sourced from PubChem (CID 53424173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).