3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid

C9H12N2O4 — CID 43208803

IUPAC3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)c1ccc[nH]1)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h2-5,7,10,12H,1H3,(H,11,13)(H,14,15)
InChIKeyMXJIVBBQXUXHAL-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.42
Rot. Bonds4

About 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid

3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid (PubChem CID 43208803) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid
PubChem CID43208803
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)c1ccc[nH]1)C(=O)O
InChIInChI=1S/C9H12N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h2-5,7,10,12H,1H3,(H,11,13)(H,14,15)
InChIKeyMXJIVBBQXUXHAL-UHFFFAOYSA-N
XLogP-0.42
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-2-[(2-oxo-1H-pyridine-3-carbonyl)amino]butanoic acid
CID 24704137
(2S,3R)-3-hydroxy-2-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]butanoic acid
CID 104964742
(2S,3R)-2-[[3-[[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 40571808
N-(3-oxopentan-2-yl)-1H-pyrrole-2-carboxamide
CID 166130167
N-(2-aminopropyl)-1H-pyrrole-2-carboxamide
CID 63732088
3-hydroxy-2-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 43353652
2-(1H-pyrrole-2-carbonylamino)pentanedioic acid
CID 60832834
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
2-[(2-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 61213819
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-1H-pyrrole-2-carboxamide
CID 25093407
2-[(4-aminobenzoyl)amino]-3-hydroxybutanoic acid
CID 23364988
(2S,3R)-2-[(1-ethylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964424

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid (CID 43208803) is 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid is CC(O)C(NC(=O)c1ccc[nH]1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid?
The InChIKey is MXJIVBBQXUXHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5(12)7(9(14)15)11-8(13)6-3-2-4-10-6/h2-5,7,10,12H,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid?
3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid has a molecular weight of 212.20 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1H-pyrrole-2-carbonylamino)butanoic acid is sourced from PubChem (CID 43208803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).