3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid

C21H25NO7 — CID 10046744

IUPAC3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid
SMILESO=C(O)/C=C/c1ccc(C(OC(=O)CC2CCCC2)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C21H25NO7/c23-17(24)10-7-14-5-8-16(9-6-14)20(21(28)22-12-11-18(25)26)29-19(27)13-15-3-1-2-4-15/h5-10,15,20H,1-4,11-13H2,(H,22,28)(H,23,24)(H,25,26)/b10-7+
InChIKeyASRGESZEGZMICR-JXMROGBWSA-N
MW403.43 g/mol
LogP2.54
Rot. Bonds10

About 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid

3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid (PubChem CID 10046744) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid
PubChem CID10046744
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid
SMILESO=C(O)/C=C/c1ccc(C(OC(=O)CC2CCCC2)C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C21H25NO7/c23-17(24)10-7-14-5-8-16(9-6-14)20(21(28)22-12-11-18(25)26)29-19(27)13-15-3-1-2-4-15/h5-10,15,20H,1-4,11-13H2,(H,22,28)(H,23,24)(H,25,26)/b10-7+
InChIKeyASRGESZEGZMICR-JXMROGBWSA-N
XLogP2.54
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid (CID 10046744) is 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid is O=C(O)/C=C/c1ccc(C(OC(=O)CC2CCCC2)C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid?
The InChIKey is ASRGESZEGZMICR-JXMROGBWSA-N. The full InChI is InChI=1S/C21H25NO7/c23-17(24)10-7-14-5-8-16(9-6-14)20(21(28)22-12-11-18(25)26)29-19(27)13-15-3-1-2-4-15/h5-10,15,20H,1-4,11-13H2,(H,22,28)(H,23,24)(H,25,26)/b10-7+.
What are the key properties of 3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid?
3-[[2-[4-[(E)-2-carboxyethenyl]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid has a molecular weight of 403.43 g/mol, XLogP of 2.54, 10 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]phenyl]-2-(2-cyclopentylacetyl)oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 10046744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).