5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid

C13H19N3O5 — CID 82009497

IUPAC5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C13H19N3O5/c1-3-15-8-10(16(20)21)6-11(15)13(19)14-7-9(2)4-5-12(17)18/h6,8-9H,3-5,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKWSJEXMHBFGANK-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.65
Rot. Bonds8

About 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid

5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 82009497) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
PubChem CID82009497
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)CCC(=O)O
InChIInChI=1S/C13H19N3O5/c1-3-15-8-10(16(20)21)6-11(15)13(19)14-7-9(2)4-5-12(17)18/h6,8-9H,3-5,7H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyKWSJEXMHBFGANK-UHFFFAOYSA-N
XLogP1.65
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.65
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

4-methyl-5-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 82684210
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
4-methyl-5-[(3-nitrobenzoyl)amino]pentanoic acid
CID 82684189
5-[(3-chloro-5-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 82012836
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
CID 43639679
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
CID 63651687
N-(3-hydroxybutyl)-4-nitro-1-propylpyrrole-2-carboxamide
CID 64912418
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-1-ethyl-4-nitropyrrole-2-carboxamide
CID 106143234
4-bromo-1-ethyl-N-(4-hydroxy-2-methylbutyl)pyrrole-2-carboxamide
CID 66106842

Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid (CID 82009497) is 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid is CCn1cc([N+](=O)[O-])cc1C(=O)NCC(C)CCC(=O)O.
What is the InChIKey of 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is KWSJEXMHBFGANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-3-15-8-10(16(20)21)6-11(15)13(19)14-7-9(2)4-5-12(17)18/h6,8-9H,3-5,7H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid?
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 82009497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).