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

C22H25NO4 — CID 10109549

IUPAC3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c24-21(23-16-15-22(25)26)14-11-19-9-12-20(13-10-19)27-17-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14H,4-5,8,15-17H2,(H,23,24)(H,25,26)/b14-11+
InChIKeyGXVRLPXHXVBZLF-SDNWHVSQSA-N
MW367.45 g/mol
LogP3.69
Rot. Bonds11

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

3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid (PubChem CID 10109549) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
PubChem CID10109549
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1
InChIInChI=1S/C22H25NO4/c24-21(23-16-15-22(25)26)14-11-19-9-12-20(13-10-19)27-17-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14H,4-5,8,15-17H2,(H,23,24)(H,25,26)/b14-11+
InChIKeyGXVRLPXHXVBZLF-SDNWHVSQSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-N-(2-phenylethyl)-3-(4-prop-2-enoxyphenyl)prop-2-enamide
CID 26913059
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
(E)-3-(4-methylphenyl)-N-(4-phenylbutyl)prop-2-enamide
CID 6293212
(E)-N-[2-(4-methylphenoxy)ethyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19175905
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
3-(4-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 2931567
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[4-(2-phenylethoxy)phenyl]prop-2-enoic acid
CID 4715298
2-chloro-5-[[(E)-3-[4-(5-phenylpentoxy)phenyl]prop-2-enoyl]amino]benzoic acid
CID 10298471
(E)-N-(2-phenylethyl)-3-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 930103
4-[3-[4-(5-phenylpentoxy)phenyl]propanoylamino]butanoic acid
CID 10157665
(E)-3-(4-tert-butylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 6278792

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid (CID 10109549) is 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid is O=C(O)CCNC(=O)/C=C/c1ccc(OCCCCc2ccccc2)cc1.
What is the InChIKey of 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
The InChIKey is GXVRLPXHXVBZLF-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H25NO4/c24-21(23-16-15-22(25)26)14-11-19-9-12-20(13-10-19)27-17-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14H,4-5,8,15-17H2,(H,23,24)(H,25,26)/b14-11+.
What are the key properties of 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid?
3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-[4-(4-phenylbutoxy)phenyl]prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 10109549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).