2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid

C13H16ClNO4 — CID 20848097

IUPAC2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
SMILESCOc1ccc(Cl)cc1N(C=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H16ClNO4/c1-8(2)12(13(17)18)15(7-16)10-6-9(14)4-5-11(10)19-3/h4-8,12H,1-3H3,(H,17,18)
InChIKeyUGUGNVPZBIEOTD-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.42
Rot. Bonds6

About 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid

2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid (PubChem CID 20848097) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
PubChem CID20848097
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid
SMILESCOc1ccc(Cl)cc1N(C=O)C(C(=O)O)C(C)C
InChIInChI=1S/C13H16ClNO4/c1-8(2)12(13(17)18)15(7-16)10-6-9(14)4-5-11(10)19-3/h4-8,12H,1-3H3,(H,17,18)
InChIKeyUGUGNVPZBIEOTD-UHFFFAOYSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
CID 20848120
N-(5-chloro-2-methoxyphenyl)-N-methylcarbamoyl chloride
CID 115194462
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
3-amino-N-(5-chloro-2-methoxyphenyl)-N-ethylpropanamide
CID 28795390
N'-(5-chloro-2-methoxyphenyl)-N'-methylmethanediamine
CID 115225518
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 6464021
1-(5-chloro-2-methoxyphenyl)-2,3-dimethylbutan-1-one
CID 104544879
N-[4-(7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxy-4-oxobutan-2-yl]-N-(2-methoxyphenyl)formamide
CID 134349810
3-[5-chloro-N-(cyclopropanecarbonyl)-2-methoxyanilino]propanoic acid
CID 82321223
(5-chloro-2-methoxyphenyl)sulfanylformic acid
CID 117033458
(2R)-3-(5-chloro-2-methoxyphenyl)-2-(diethylamino)propanoic acid
CID 98822940

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid?
The IUPAC name of 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid (CID 20848097) is 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid?
The canonical SMILES for 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid is COc1ccc(Cl)cc1N(C=O)C(C(=O)O)C(C)C.
What is the InChIKey of 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid?
The InChIKey is UGUGNVPZBIEOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(2)12(13(17)18)15(7-16)10-6-9(14)4-5-11(10)19-3/h4-8,12H,1-3H3,(H,17,18).
What are the key properties of 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid?
2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid has a molecular weight of 285.73 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-N-formyl-2-methoxyanilino)-3-methylbutanoic acid is sourced from PubChem (CID 20848097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).