3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid

C24H33NO7 — CID 59926034

IUPAC3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid
SMILESCCCCCCCCCC(OC(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C24H33NO7/c1-2-3-4-5-6-7-8-9-20(23(30)25-17-16-22(28)29)32-24(31)19-13-10-18(11-14-19)12-15-21(26)27/h10-15,20H,2-9,16-17H2,1H3,(H,25,30)(H,26,27)(H,28,29)/b15-12+
InChIKeyVAUQVNNOEOCRFT-NTCAYCPXSA-N
MW447.53 g/mol
LogP4.04
Rot. Bonds16

About 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid

3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid (PubChem CID 59926034) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid
PubChem CID59926034
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid
SMILESCCCCCCCCCC(OC(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C24H33NO7/c1-2-3-4-5-6-7-8-9-20(23(30)25-17-16-22(28)29)32-24(31)19-13-10-18(11-14-19)12-15-21(26)27/h10-15,20H,2-9,16-17H2,1H3,(H,25,30)(H,26,27)(H,28,29)/b15-12+
InChIKeyVAUQVNNOEOCRFT-NTCAYCPXSA-N
XLogP4.04
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[1-(ethylamino)-1-oxooctan-2-yl] 4-[(E)-3,3-dihydroxyprop-1-enyl]benzoate
CID 21334798
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
propan-2-yl 4-[3-(4-butoxyphenyl)prop-2-enoylamino]benzoate
CID 4623630
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[1-oxo-1-(propan-2-ylamino)hexan-2-yl] benzoate
CID 12066050
(E)-3-[4-(pentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 109375091
6-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxyacetyl]amino]hexanoic acid
CID 59926019
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid?
The IUPAC name of 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid (CID 59926034) is 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid is CCCCCCCCCC(OC(=O)c1ccc(/C=C/C(=O)O)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid?
The InChIKey is VAUQVNNOEOCRFT-NTCAYCPXSA-N. The full InChI is InChI=1S/C24H33NO7/c1-2-3-4-5-6-7-8-9-20(23(30)25-17-16-22(28)29)32-24(31)19-13-10-18(11-14-19)12-15-21(26)27/h10-15,20H,2-9,16-17H2,1H3,(H,25,30)(H,26,27)(H,28,29)/b15-12+.
What are the key properties of 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid?
3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid has a molecular weight of 447.53 g/mol, XLogP of 4.04, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(E)-2-carboxyethenyl]benzoyl]oxyundecanoylamino]propanoic acid is sourced from PubChem (CID 59926034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).