4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid

C14H15NO3 — CID 89206193

IUPAC4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESC#Cc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H15NO3/c1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(17)18/h1,5-10H,2-3H3,(H,15,16)(H,17,18)
InChIKeyVVGBJZVPMXZPEE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.96
Rot. Bonds4

About 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 89206193) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID89206193
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESC#Cc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1
InChIInChI=1S/C14H15NO3/c1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(17)18/h1,5-10H,2-3H3,(H,15,16)(H,17,18)
InChIKeyVVGBJZVPMXZPEE-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-4-oxo-4-(4-propoxyanilino)butanoic acid
CID 103498262
4-[4-(difluoromethylsulfanyl)anilino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496914
[(2S,3S)-1-(4-ethynylanilino)-1-oxo-3-phenylbutan-2-yl]carbamic acid
CID 87713976
4-(3,4-dimethoxyanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496094
2-(4-ethynylanilino)acetic acid
CID 165458363
methyl 2-(4-ethynylanilino)prop-2-enoate
CID 88880375
2-bromo-N-(4-ethynylphenyl)acetamide
CID 147225223
4-[(4-acetamidophenyl)methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496555
4-(4-fluoro-3-methoxycarbonylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496474
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
2-amino-N-[4-[(E)-2-(4-ethynylphenyl)ethenyl]phenyl]acetamide;ethane
CID 144790256
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 89206193) is 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid is C#Cc1ccc(NC(=O)C(C)C(C)C(=O)O)cc1.
What is the InChIKey of 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is VVGBJZVPMXZPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-11-5-7-12(8-6-11)15-13(16)9(2)10(3)14(17)18/h1,5-10H,2-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 245.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 89206193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).