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

C21H31NO5 — CID 102534548

IUPAC2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCCCCCOc1ccc(/C=C/C(=O)NC(C(=O)O)C(C)C)cc1OC
InChIInChI=1S/C21H31NO5/c1-5-6-7-8-13-27-17-11-9-16(14-18(17)26-4)10-12-19(23)22-20(15(2)3)21(24)25/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,22,23)(H,24,25)/b12-10+
InChIKeyATZDAYPVMKBJPL-ZRDIBKRKSA-N
MW377.48 g/mol
LogP3.89
Rot. Bonds12

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

2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (PubChem CID 102534548) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
PubChem CID102534548
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
SMILESCCCCCCOc1ccc(/C=C/C(=O)NC(C(=O)O)C(C)C)cc1OC
InChIInChI=1S/C21H31NO5/c1-5-6-7-8-13-27-17-11-9-16(14-18(17)26-4)10-12-19(23)22-20(15(2)3)21(24)25/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,22,23)(H,24,25)/b12-10+
InChIKeyATZDAYPVMKBJPL-ZRDIBKRKSA-N
XLogP3.89
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.89
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

(E)-N-butan-2-yl-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19172071
3-(3-methoxy-4-pentoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 4174981
3-(3-methoxy-4-propoxyphenyl)-N-(3-methylbutan-2-yl)prop-2-enamide
CID 76859005
(2S)-2-[3-(4-butoxy-3-methoxyphenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 175696183
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]acetic acid
CID 102534546
3-(4-butoxy-3-methoxyphenyl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 78770033
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
3-(4-hexoxy-3-methoxyphenyl)-N-(4-propan-2-yloxyphenyl)prop-2-enamide
CID 2791081
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 3271455
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid (CID 102534548) is 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is CCCCCCOc1ccc(/C=C/C(=O)NC(C(=O)O)C(C)C)cc1OC.
What is the InChIKey of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
The InChIKey is ATZDAYPVMKBJPL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H31NO5/c1-5-6-7-8-13-27-17-11-9-16(14-18(17)26-4)10-12-19(23)22-20(15(2)3)21(24)25/h9-12,14-15,20H,5-8,13H2,1-4H3,(H,22,23)(H,24,25)/b12-10+.
What are the key properties of 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid?
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid has a molecular weight of 377.48 g/mol, XLogP of 3.89, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 102534548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).