3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid

C22H26ClNO3 — CID 23121435

IUPAC3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid
SMILESO=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1Cl
InChIInChI=1S/C22H26ClNO3/c23-21-17-20(27-16-5-4-9-18-7-2-1-3-8-18)12-11-19(21)10-6-14-24-15-13-22(25)26/h1-3,6-8,10-12,17,24H,4-5,9,13-16H2,(H,25,26)/b10-6+
InChIKeyZJHORWWLGGSPHB-UXBLZVDNSA-N
MW387.91 g/mol
LogP4.82
Rot. Bonds12

About 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid

3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid (PubChem CID 23121435) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid
PubChem CID23121435
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid
SMILESO=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1Cl
InChIInChI=1S/C22H26ClNO3/c23-21-17-20(27-16-5-4-9-18-7-2-1-3-8-18)12-11-19(21)10-6-14-24-15-13-22(25)26/h1-3,6-8,10-12,17,24H,4-5,9,13-16H2,(H,25,26)/b10-6+
InChIKeyZJHORWWLGGSPHB-UXBLZVDNSA-N
XLogP4.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid (CID 23121435) is 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid is O=C(O)CCNC/C=C/c1ccc(OCCCCc2ccccc2)cc1Cl.
What is the InChIKey of 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid?
The InChIKey is ZJHORWWLGGSPHB-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H26ClNO3/c23-21-17-20(27-16-5-4-9-18-7-2-1-3-8-18)12-11-19(21)10-6-14-24-15-13-22(25)26/h1-3,6-8,10-12,17,24H,4-5,9,13-16H2,(H,25,26)/b10-6+.
What are the key properties of 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid?
3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid has a molecular weight of 387.91 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enyl]amino]propanoic acid is sourced from PubChem (CID 23121435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).