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

C10H13N3O6 — CID 61244553

IUPAC4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H13N3O6/c1-12-5-6(13(18)19)4-8(12)9(15)11-7(2-3-14)10(16)17/h4-5,7,14H,2-3H2,1H3,(H,11,15)(H,16,17)
InChIKeyBLBFYDHAGXBZMJ-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.50
Rot. Bonds6

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

4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 61244553) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
PubChem CID61244553
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCn1cc([N+](=O)[O-])cc1C(=O)NC(CCO)C(=O)O
InChIInChI=1S/C10H13N3O6/c1-12-5-6(13(18)19)4-8(12)9(15)11-7(2-3-14)10(16)17/h4-5,7,14H,2-3H2,1H3,(H,11,15)(H,16,17)
InChIKeyBLBFYDHAGXBZMJ-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

3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 61243298
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 114010018
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
N-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid (CID 61244553) is 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid is Cn1cc([N+](=O)[O-])cc1C(=O)NC(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is BLBFYDHAGXBZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-12-5-6(13(18)19)4-8(12)9(15)11-7(2-3-14)10(16)17/h4-5,7,14H,2-3H2,1H3,(H,11,15)(H,16,17).
What are the key properties of 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
4-hydroxy-2-[(1-methyl-4-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 4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61244553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).