2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid

C10H13N3O6 — CID 114006341

IUPAC2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCn1c(C(=O)NCCC(O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6/c1-12-6(2-3-8(12)13(18)19)9(15)11-5-4-7(14)10(16)17/h2-3,7,14H,4-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyNXRULEAQZWLXQL-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.50
Rot. Bonds6

About 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid

2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 114006341) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
PubChem CID114006341
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCn1c(C(=O)NCCC(O)C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O6/c1-12-6(2-3-8(12)13(18)19)9(15)11-5-4-7(14)10(16)17/h2-3,7,14H,4-5H2,1H3,(H,11,15)(H,16,17)
InChIKeyNXRULEAQZWLXQL-UHFFFAOYSA-N
XLogP-0.50
TPSA134.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 80538250
N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 107322327
1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
2-hydroxy-4-[(5-nitrofuran-2-carbonyl)amino]butanoic acid
CID 114006197
2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107832370
(2S)-2-hydroxy-4-[(3-methylimidazole-4-carbonyl)amino]butanoic acid
CID 107834565
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 43394110
(2S)-2-hydroxy-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 107834585
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 114751180
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 103712515
(2S)-2-hydroxy-4-[(2-methoxy-6-nitrobenzoyl)amino]butanoic acid
CID 107834695

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid (CID 114006341) is 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid is Cn1c(C(=O)NCCC(O)C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is NXRULEAQZWLXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-12-6(2-3-8(12)13(18)19)9(15)11-5-4-7(14)10(16)17/h2-3,7,14H,4-5H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 271.23 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114006341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).