2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid

C13H19N3O5 — CID 43639679

IUPAC2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc([N+](=O)[O-])cn1CC)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-8(3)11(13(18)19)14-12(17)10-6-9(16(20)21)7-15(10)5-2/h6-8,11H,4-5H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyDLIQWOYFAFOHBU-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.65
Rot. Bonds7

About 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid

2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid (PubChem CID 43639679) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
PubChem CID43639679
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cc([N+](=O)[O-])cn1CC)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-8(3)11(13(18)19)14-12(17)10-6-9(16(20)21)7-15(10)5-2/h6-8,11H,4-5H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyDLIQWOYFAFOHBU-UHFFFAOYSA-N
XLogP1.65
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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

(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
(2S)-2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 61137766
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-nitropyrrole-2-carboxamide
CID 61246950
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
N-(1-aminohexan-2-yl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 80696485
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
(2S,3S)-3-methyl-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]pentanoic acid
CID 120686079
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid (CID 43639679) is 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cc([N+](=O)[O-])cn1CC)C(=O)O.
What is the InChIKey of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
The InChIKey is DLIQWOYFAFOHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-8(3)11(13(18)19)14-12(17)10-6-9(16(20)21)7-15(10)5-2/h6-8,11H,4-5H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid?
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 43639679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).