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

C12H17N3O5 — CID 79806134

IUPAC2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-4-12(5-2,11(17)18)13-10(16)9-6-8(15(19)20)7-14(9)3/h6-7H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyAACZALVGFLXJGV-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.31
Rot. Bonds6

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

2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 79806134) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
PubChem CID79806134
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCCC(CC)(NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O
InChIInChI=1S/C12H17N3O5/c1-4-12(5-2,11(17)18)13-10(16)9-6-8(15(19)20)7-14(9)3/h6-7H,4-5H2,1-3H3,(H,13,16)(H,17,18)
InChIKeyAACZALVGFLXJGV-UHFFFAOYSA-N
XLogP1.31
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 43618479
N-(3-chloro-2,2-dimethylpropyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 115364536
1-methyl-4-nitro-N-[2-(propylamino)ethyl]pyrrole-2-carboxamide
CID 55100818
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
N-(4-bromobutyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106845787
4-amino-3-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]benzoic acid
CID 22096757
4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
N-(2-bromo-4,4-dimethylpentyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 107156485

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid (CID 79806134) is 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid is CCC(CC)(NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is AACZALVGFLXJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-4-12(5-2,11(17)18)13-10(16)9-6-8(15(19)20)7-14(9)3/h6-7H,4-5H2,1-3H3,(H,13,16)(H,17,18).
What are the key properties of 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 79806134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).