4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

C14H17NO4 — CID 24705756

IUPAC4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(/C=C/C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-19-12-7-4-11(5-8-12)6-9-13(16)15-10-2-3-14(17)18/h4-9H,2-3,10H2,1H3,(H,15,16)(H,17,18)/b9-6+
InChIKeyCIMDJNDOYUUTSA-RMKNXTFCSA-N
MW263.29 g/mol
LogP1.69
Rot. Bonds7

About 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid

4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (PubChem CID 24705756) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
PubChem CID24705756
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
SMILESCOc1ccc(/C=C/C(=O)NCCCC(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-19-12-7-4-11(5-8-12)6-9-13(16)15-10-2-3-14(17)18/h4-9H,2-3,10H2,1H3,(H,15,16)(H,17,18)/b9-6+
InChIKeyCIMDJNDOYUUTSA-RMKNXTFCSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.69
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

3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 2097972
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
4-[3-(4-ethoxyphenyl)prop-2-enoylamino]butanoic acid
CID 74868297
3-(4-methoxyphenyl)-N-nonylprop-2-enamide
CID 4278604
2-[3-(4-methoxyphenyl)prop-2-enoylamino]acetic acid
CID 3401706
(E)-N-(2-chloroethyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 6434079
ethyl-[3-[3-(4-methoxyphenyl)prop-2-enoylamino]propyl]-dimethylazanium
CID 90891358
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-[2-[2-[3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propyl-dimethylazaniumyl]ethoxy]ethyl]-dimethylazanium
CID 22141787
(E)-N-(4-azidobutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 106386697
4-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]butanoic acid
CID 131846334

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid (CID 24705756) is 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is COc1ccc(/C=C/C(=O)NCCCC(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is CIMDJNDOYUUTSA-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-12-7-4-11(5-8-12)6-9-13(16)15-10-2-3-14(17)18/h4-9H,2-3,10H2,1H3,(H,15,16)(H,17,18)/b9-6+.
What are the key properties of 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid?
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 24705756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).