3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid

C17H19N3O6 — CID 119190683

IUPAC3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H19N3O6/c1-10(2)9-19(6-5-16(22)23)17(24)13-8-15(21)18-14-4-3-11(20(25)26)7-12(13)14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPHESQVJBIYPNRQ-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.01
Rot. Bonds7

About 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid

3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid (PubChem CID 119190683) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
PubChem CID119190683
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C17H19N3O6/c1-10(2)9-19(6-5-16(22)23)17(24)13-8-15(21)18-14-4-3-11(20(25)26)7-12(13)14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,21)(H,22,23)
InChIKeyPHESQVJBIYPNRQ-UHFFFAOYSA-N
XLogP2.01
TPSA133.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.01
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

5-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]pentanoic acid
CID 119235210
N-(3-amino-4-methylpentyl)-N-methyl-6-nitro-2-oxo-1H-quinoline-4-carboxamide
CID 119660307
2-[cyclopropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119203411
N-[(2R)-2-(ethylamino)propyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
CID 120651419
N-ethyl-6-nitro-2-oxo-N-[[(3R)-oxolan-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 95619761
3-[2-methylpropyl-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]propanoic acid
CID 119190409
3-[2-methyl-N-(2-methylpropyl)-5-nitroanilino]propanoic acid
CID 82319265
3-[2-chloro-N-(2-methylpropyl)-4-nitroanilino]propanoic acid
CID 82319267
3-[(3-methyl-2-oxo-1H-benzimidazole-5-carbonyl)-(2-methylpropyl)amino]propanoic acid
CID 120516451
2-[2-methoxyethyl-(5-nitro-1H-indole-3-carbonyl)amino]acetic acid
CID 119189413
2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547522
6-[(5-nitro-1H-indole-3-carbonyl)amino]hexanoic acid
CID 119220047

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid (CID 119190683) is 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1cc(=O)[nH]c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid?
The InChIKey is PHESQVJBIYPNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c1-10(2)9-19(6-5-16(22)23)17(24)13-8-15(21)18-14-4-3-11(20(25)26)7-12(13)14/h3-4,7-8,10H,5-6,9H2,1-2H3,(H,18,21)(H,22,23).
What are the key properties of 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid?
3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid has a molecular weight of 361.35 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl-(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119190683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).