2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid

C14H15N3O6 — CID 122060772

IUPAC2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1ccc2c(NCC(C)(O)C(=O)O)c([N+](=O)[O-])cnc2c1
InChIInChI=1S/C14H15N3O6/c1-14(20,13(18)19)7-16-12-9-4-3-8(23-2)5-10(9)15-6-11(12)17(21)22/h3-6,20H,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyFEURVBLBRHLEMP-UHFFFAOYSA-N
MW321.29 g/mol
LogP1.40
Rot. Bonds6

About 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid

2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid (PubChem CID 122060772) has the molecular formula C14H15N3O6 and a molecular weight of 321.29 g/mol. Its IUPAC name is 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid
PubChem CID122060772
Molecular FormulaC14H15N3O6
Molecular Weight321.29 g/mol
Exact Mass321.10
IUPAC Name2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid
SMILESCOc1ccc2c(NCC(C)(O)C(=O)O)c([N+](=O)[O-])cnc2c1
InChIInChI=1S/C14H15N3O6/c1-14(20,13(18)19)7-16-12-9-4-3-8(23-2)5-10(9)15-6-11(12)17(21)22/h3-6,20H,7H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyFEURVBLBRHLEMP-UHFFFAOYSA-N
XLogP1.40
TPSA134.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.29
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(7-methoxy-3-nitroquinolin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122059889
[1-[(7-bromo-3-nitroquinolin-4-yl)amino]-2-methylpropan-2-yl]carbamic acid
CID 68818638
N-(2-methoxy-2-methylpropyl)-3-nitroquinolin-4-amine
CID 104762572
3-[(7-bromo-3-nitroquinolin-4-yl)amino]propan-1-ol
CID 66619878
6-methoxy-4-methyl-3-nitroquinoline
CID 612778
3-[(5-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249801
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
6-methoxy-3-nitro-4-phenylquinoline
CID 139655167
5-[(3-nitroquinolin-4-yl)amino]pentan-2-ol
CID 106128996
tert-butyl N-[2-methyl-1-[(3-nitro-1,5-naphthyridin-4-yl)amino]propan-2-yl]carbamate
CID 68933218
7-bromo-N-[(4-methylphenyl)methyl]-3-nitroquinolin-4-amine
CID 173202822
methyl 4-chloro-7-methoxy-3-nitroquinoline-6-carboxylate
CID 169128533

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid (CID 122060772) is 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid is COc1ccc2c(NCC(C)(O)C(=O)O)c([N+](=O)[O-])cnc2c1.
What is the InChIKey of 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid?
The InChIKey is FEURVBLBRHLEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O6/c1-14(20,13(18)19)7-16-12-9-4-3-8(23-2)5-10(9)15-6-11(12)17(21)22/h3-6,20H,7H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid?
2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid has a molecular weight of 321.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(7-methoxy-3-nitroquinolin-4-yl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 122060772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).