2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid

C15H21NO4 — CID 103498262

IUPAC2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
SMILESCCCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-4-9-20-13-7-5-12(6-8-13)16-14(17)10(2)11(3)15(18)19/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAXODKQMLCDMORC-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.77
Rot. Bonds7

About 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid

2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid (PubChem CID 103498262) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
PubChem CID103498262
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
SMILESCCCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C15H21NO4/c1-4-9-20-13-7-5-12(6-8-13)16-14(17)10(2)11(3)15(18)19/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyAXODKQMLCDMORC-UHFFFAOYSA-N
XLogP2.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
4-(3-chloro-4-propoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496736
(2S)-2-[(4-propoxyphenyl)carbamoylamino]propanoic acid
CID 55059835
2-methyl-N-[4-[[2-(4-propoxyphenoxy)acetyl]amino]phenyl]propanamide
CID 26907045
2-amino-4-methyl-N-(4-propoxyphenyl)pentanamide
CID 62329193
N-(4-chlorophenyl)-2-(4-propoxyphenoxy)propanamide
CID 67473723
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 7211491
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736375
N-phenyl-2-[2-(4-propoxyphenoxy)ethylsulfanyl]propanamide
CID 43041762
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
2-(4-propoxyanilino)acetic acid
CID 15310375
2-[(4-propoxyphenyl)carbamoylamino]pentanoic acid
CID 62328876

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid (CID 103498262) is 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid is CCCOc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid?
The InChIKey is AXODKQMLCDMORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-9-20-13-7-5-12(6-8-13)16-14(17)10(2)11(3)15(18)19/h5-8,10-11H,4,9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid?
2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid is sourced from PubChem (CID 103498262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).