3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid

C15H17NO3 — CID 82320292

IUPAC3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid
SMILESC#CCN(CC(C)C(=O)O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H17NO3/c1-4-9-16(10-11(2)15(18)19)14-7-5-13(6-8-14)12(3)17/h1,5-8,11H,9-10H2,2-3H3,(H,18,19)
InChIKeyVYMXWPNMFUWIRN-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.05
Rot. Bonds6

About 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid

3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid (PubChem CID 82320292) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid
PubChem CID82320292
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid
SMILESC#CCN(CC(C)C(=O)O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H17NO3/c1-4-9-16(10-11(2)15(18)19)14-7-5-13(6-8-14)12(3)17/h1,5-8,11H,9-10H2,2-3H3,(H,18,19)
InChIKeyVYMXWPNMFUWIRN-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
3-[4-carbamoyl-N-[2-(dimethylamino)ethyl]anilino]-2-methylpropanoic acid
CID 82319869
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-[4-fluoro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319647
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683
3-(4-ethoxycarbonyl-N-propylanilino)-2-methylpropanoic acid
CID 82317833
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-[4-chloro-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319693
1-[4-[methyl(2-methylpropyl)amino]phenyl]ethanone
CID 43272204
3-[(5-ethyl-1,3,4-thiadiazol-2-yl)-prop-2-ynylamino]-2-methylpropanoic acid
CID 82310549
3-(4-ethyl-N-propylanilino)-2-methylpropanoic acid
CID 82317884
3-[3-chloro-N-(cyanomethyl)-4-methylanilino]-2-methylpropanoic acid
CID 82318524

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid (CID 82320292) is 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid is C#CCN(CC(C)C(=O)O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid?
The InChIKey is VYMXWPNMFUWIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-9-16(10-11(2)15(18)19)14-7-5-13(6-8-14)12(3)17/h1,5-8,11H,9-10H2,2-3H3,(H,18,19).
What are the key properties of 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid?
3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid has a molecular weight of 259.30 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-N-prop-2-ynylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82320292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).