2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid

C17H23NO5 — CID 110495229

IUPAC2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
SMILESCC(C)Oc1cccc(/C=C/C(=O)NCCOC(C)C(=O)O)c1
InChIInChI=1S/C17H23NO5/c1-12(2)23-15-6-4-5-14(11-15)7-8-16(19)18-9-10-22-13(3)17(20)21/h4-8,11-13H,9-10H2,1-3H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyKIZNCHQOSMFFIG-BQYQJAHWSA-N
MW321.37 g/mol
LogP2.09
Rot. Bonds9

About 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid

2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid (PubChem CID 110495229) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
PubChem CID110495229
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
SMILESCC(C)Oc1cccc(/C=C/C(=O)NCCOC(C)C(=O)O)c1
InChIInChI=1S/C17H23NO5/c1-12(2)23-15-6-4-5-14(11-15)7-8-16(19)18-9-10-22-13(3)17(20)21/h4-8,11-13H,9-10H2,1-3H3,(H,18,19)(H,20,21)/b8-7+
InChIKeyKIZNCHQOSMFFIG-BQYQJAHWSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-(3-propan-2-yloxyphenyl)prop-2-enamide
CID 111429731
(E)-3-(3-methoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]prop-2-enamide
CID 7761266
2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495196
2-[2-(3-methylbut-2-enoylamino)ethoxy]propanoic acid
CID 110495236
4-[3-(3-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846324
(2R)-2-[[(E)-3-(3-ethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 92919830
(E)-N-[2-(3-fluorophenoxy)ethyl]-3-phenylprop-2-enamide
CID 35103917
(E)-N-(2-phenylethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 930103
(E)-N-[2-(4-propan-2-yloxyphenyl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 33159916
(E)-N-(2-phenoxyethyl)-3-pyridin-4-ylprop-2-enamide
CID 39585351
N-(3-hydroxy-2-methylpropyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 77055664

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
The IUPAC name of 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid (CID 110495229) is 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
The canonical SMILES for 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid is CC(C)Oc1cccc(/C=C/C(=O)NCCOC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
The InChIKey is KIZNCHQOSMFFIG-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-12(2)23-15-6-4-5-14(11-15)7-8-16(19)18-9-10-22-13(3)17(20)21/h4-8,11-13H,9-10H2,1-3H3,(H,18,19)(H,20,21)/b8-7+.
What are the key properties of 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid?
2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-(3-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethoxy]propanoic acid is sourced from PubChem (CID 110495229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).