2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid

C18H23NO4 — CID 132967853

IUPAC2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1ccc(/C=C\C(=O)N(CC(=O)O)C2CCOCC2)c(C)c1
InChIInChI=1S/C18H23NO4/c1-13-3-4-15(14(2)11-13)5-6-17(20)19(12-18(21)22)16-7-9-23-10-8-16/h3-6,11,16H,7-10,12H2,1-2H3,(H,21,22)/b6-5-
InChIKeyKOVMWNOZMOUEDR-WAYWQWQTSA-N
MW317.39 g/mol
LogP2.41
Rot. Bonds5

About 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid

2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 132967853) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
PubChem CID132967853
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
SMILESCc1ccc(/C=C\C(=O)N(CC(=O)O)C2CCOCC2)c(C)c1
InChIInChI=1S/C18H23NO4/c1-13-3-4-15(14(2)11-13)5-6-17(20)19(12-18(21)22)16-7-9-23-10-8-16/h3-6,11,16H,7-10,12H2,1-2H3,(H,21,22)/b6-5-
InChIKeyKOVMWNOZMOUEDR-WAYWQWQTSA-N
XLogP2.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126789602
2-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 129009136
2-[[(Z)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid
CID 132968436
2-[3-(furan-2-yl)prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126772951
3-[3-(4-methylphenyl)prop-2-enoyl-(oxan-4-yl)amino]propanoic acid
CID 126781002
2-[3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126778630
(E)-3-(2,4-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)prop-2-enamide
CID 42884758
(E)-3-(2,4-dimethylphenyl)-1-morpholin-4-ylprop-2-en-1-one
CID 60703625
3-[[(E)-3-(2,4-dimethylphenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61007765
2-[3-(3-fluorophenyl)but-2-enoyl-(oxan-4-yl)amino]acetic acid
CID 126775673
1-(2,4-dimethylphenyl)-2-[methyl(oxan-4-yl)amino]ethanone
CID 43797441
2-[(2-methylfuran-3-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 154740702

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid (CID 132967853) is 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid is Cc1ccc(/C=C\C(=O)N(CC(=O)O)C2CCOCC2)c(C)c1.
What is the InChIKey of 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is KOVMWNOZMOUEDR-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13-3-4-15(14(2)11-13)5-6-17(20)19(12-18(21)22)16-7-9-23-10-8-16/h3-6,11,16H,7-10,12H2,1-2H3,(H,21,22)/b6-5-.
What are the key properties of 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid?
2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 317.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-3-(2,4-dimethylphenyl)prop-2-enoyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 132967853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).