3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid

C23H29NO3 — CID 23121381

IUPAC3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid
SMILESC/C(=C/CNCCC(=O)O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO3/c1-19(14-16-24-17-15-23(25)26)21-10-12-22(13-11-21)27-18-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-14,24H,5-6,9,15-18H2,1H3,(H,25,26)/b19-14-
InChIKeyITWDCFBCONVMGJ-RGEXLXHISA-N
MW367.49 g/mol
LogP4.56
Rot. Bonds12

About 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid

3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid (PubChem CID 23121381) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid
PubChem CID23121381
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid
SMILESC/C(=C/CNCCC(=O)O)c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C23H29NO3/c1-19(14-16-24-17-15-23(25)26)21-10-12-22(13-11-21)27-18-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-14,24H,5-6,9,15-18H2,1H3,(H,25,26)/b19-14-
InChIKeyITWDCFBCONVMGJ-RGEXLXHISA-N
XLogP4.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.56
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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Related Compounds

3-[[(Z)-3-[4-(5-phenylpentoxy)phenyl]but-2-enyl]amino]propanoic acid
CID 23121299
chloro 3-[[(E)-3-[4-(3-phenylpropyl)phenyl]but-2-enyl]amino]propanoate
CID 142758004
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
CID 10109549
3-[3-[2-chloro-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
CID 66853331
4-(4-phenylbutoxy)benzamide
CID 11963163
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
4-(5-phenylpentoxy)benzamide
CID 142267536

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid (CID 23121381) is 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid is C/C(=C/CNCCC(=O)O)c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid?
The InChIKey is ITWDCFBCONVMGJ-RGEXLXHISA-N. The full InChI is InChI=1S/C23H29NO3/c1-19(14-16-24-17-15-23(25)26)21-10-12-22(13-11-21)27-18-6-5-9-20-7-3-2-4-8-20/h2-4,7-8,10-14,24H,5-6,9,15-18H2,1H3,(H,25,26)/b19-14-.
What are the key properties of 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid?
3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid has a molecular weight of 367.49 g/mol, XLogP of 4.56, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-3-[4-(4-phenylbutoxy)phenyl]but-2-enyl]amino]propanoic acid is sourced from PubChem (CID 23121381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).