3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid

C16H22N2O3 — CID 115427323

IUPAC3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,15(20)21)11-17-14(19)10-7-12-5-8-13(9-6-12)18(3)4/h5-10H,11H2,1-4H3,(H,17,19)(H,20,21)/b10-7+
InChIKeyGYISANQRKYUTHS-JXMROGBWSA-N
MW290.36 g/mol
LogP1.99
Rot. Bonds6

About 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid

3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 115427323) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
PubChem CID115427323
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)NCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H22N2O3/c1-16(2,15(20)21)11-17-14(19)10-7-12-5-8-13(9-6-12)18(3)4/h5-10H,11H2,1-4H3,(H,17,19)(H,20,21)/b10-7+
InChIKeyGYISANQRKYUTHS-JXMROGBWSA-N
XLogP1.99
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
3-[4-(dimethylamino)phenyl]-N-propylprop-2-enamide
CID 73010677
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
(E)-3-[4-(dimethylamino)phenyl]-N-[2-(2-fluorophenyl)-2-methylpropyl]prop-2-enamide
CID 110440843
2-[[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]methyl]butanoic acid
CID 77061287
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81369875
2,2-dimethyl-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]propanoic acid
CID 81370089
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
(2R)-2-[3-[4-(dimethylamino)phenyl]prop-2-enoylamino]-3-methylbutanoic acid
CID 79009478
(E)-3-[4-(dimethylamino)phenyl]-N-[1-(hydroxymethyl)cyclobutyl]prop-2-enamide
CID 115878274
4-[(E)-3-[[2-[4-(dimethylamino)anilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N,N-dimethylbenzamide
CID 110615421
(E)-N-[(2S)-2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39962305

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid (CID 115427323) is 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid is CN(C)c1ccc(/C=C/C(=O)NCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is GYISANQRKYUTHS-JXMROGBWSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,15(20)21)11-17-14(19)10-7-12-5-8-13(9-6-12)18(3)4/h5-10H,11H2,1-4H3,(H,17,19)(H,20,21)/b10-7+.
What are the key properties of 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid?
3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).