5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid

C11H15N3O6 — CID 81076568

IUPAC5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
SMILESCOCCCC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-20-6-2-3-8(11(16)17)13-10(15)7-4-5-9(12-7)14(18)19/h4-5,8,12H,2-3,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyGWYHTOAYFDRZLI-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.53
Rot. Bonds8

About 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid

5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid (PubChem CID 81076568) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
PubChem CID81076568
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
SMILESCOCCCC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-20-6-2-3-8(11(16)17)13-10(15)7-4-5-9(12-7)14(18)19/h4-5,8,12H,2-3,6H2,1H3,(H,13,15)(H,16,17)
InChIKeyGWYHTOAYFDRZLI-UHFFFAOYSA-N
XLogP0.53
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630230
(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 107822431
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
CID 43208890
5-methoxy-2-[(4-nitrobenzoyl)amino]pentanoic acid
CID 81085680
N-(1-chloro-3-methoxypropan-2-yl)-5-nitro-1H-pyrrole-2-carboxamide
CID 106182844
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951
2-[(4-ethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077077
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
5-methoxy-2-(propanoylamino)pentanoic acid
CID 81076989
2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]-5-methoxypentanoic acid
CID 81077571
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
5-methoxy-2-(1H-pyrazole-4-carbonylamino)pentanoic acid
CID 81076977

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid (CID 81076568) is 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid is COCCCC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O.
What is the InChIKey of 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid?
The InChIKey is GWYHTOAYFDRZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-20-6-2-3-8(11(16)17)13-10(15)7-4-5-9(12-7)14(18)19/h4-5,8,12H,2-3,6H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid?
5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid has a molecular weight of 285.26 g/mol, XLogP of 0.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 81076568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).