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

C16H21NO5 — CID 102535095

IUPAC2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCCCOc1ccc(/C=C/C(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-3-4-9-22-13-7-5-12(10-14(13)21-2)6-8-15(18)17-11-16(19)20/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)(H,19,20)/b8-6+
InChIKeyVFNHQIJMCMVLEX-SOFGYWHQSA-N
MW307.35 g/mol
LogP2.09
Rot. Bonds9

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

2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 102535095) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID102535095
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESCCCCOc1ccc(/C=C/C(=O)NCC(=O)O)cc1OC
InChIInChI=1S/C16H21NO5/c1-3-4-9-22-13-7-5-12(10-14(13)21-2)6-8-15(18)17-11-16(19)20/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)(H,19,20)/b8-6+
InChIKeyVFNHQIJMCMVLEX-SOFGYWHQSA-N
XLogP2.09
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
(E)-3-(4-butoxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 52892563
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 51222176
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 78770033
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 52609236
(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 175696183
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid (CID 102535095) is 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid is CCCCOc1ccc(/C=C/C(=O)NCC(=O)O)cc1OC.
What is the InChIKey of 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is VFNHQIJMCMVLEX-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-4-9-22-13-7-5-12(10-14(13)21-2)6-8-15(18)17-11-16(19)20/h5-8,10H,3-4,9,11H2,1-2H3,(H,17,18)(H,19,20)/b8-6+.
What are the key properties of 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid?
2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 307.35 g/mol, XLogP of 2.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 102535095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).