[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide

C21H24BrNO6 — CID 70455143

IUPAC[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide
SMILESBr.COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC(=O)[C@H](C)N)cc1
InChIInChI=1S/C21H23NO6.BrH/c1-13(22)21(24)28-19-12-16(26-3)11-18(27-4)20(19)17(23)10-7-14-5-8-15(25-2)9-6-14;/h5-13H,22H2,1-4H3;1H/b10-7+;/t13-;/m0./s1
InChIKeyUZROURFCRCZZOZ-LIGCKOFKSA-N
MW466.33 g/mol
LogP3.44
Rot. Bonds8

About [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide

[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide (PubChem CID 70455143) has the molecular formula C21H24BrNO6 and a molecular weight of 466.33 g/mol. Its IUPAC name is [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide.

Molecular Properties

Compound Name[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide
PubChem CID70455143
Molecular FormulaC21H24BrNO6
Molecular Weight466.33 g/mol
Exact Mass465.08
IUPAC Name[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide
SMILESBr.COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC(=O)[C@H](C)N)cc1
InChIInChI=1S/C21H23NO6.BrH/c1-13(22)21(24)28-19-12-16(26-3)11-18(27-4)20(19)17(23)10-7-14-5-8-15(25-2)9-6-14;/h5-13H,22H2,1-4H3;1H/b10-7+;/t13-;/m0./s1
InChIKeyUZROURFCRCZZOZ-LIGCKOFKSA-N
XLogP3.44
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3,5-dimethoxy-2-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate
CID 54364260
(E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 5378566
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)(1,2,3-13C3)prop-2-enoyl]phenyl] acetate
CID 46702268
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] benzoate
CID 20542196
4-[(E)-3-oxo-3-(2,4,6-trimethoxyphenyl)prop-1-enyl]benzoic acid
CID 10020239
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 174844694
(E)-1-[2-methoxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 58379473
[4-[(E)-3-(2,4-dibenzoyloxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] benzoate
CID 46735342
3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 3938424
(Z)-3-(4-chlorophenyl)-1-(2-hydroxy-4,6-dimethoxyphenyl)prop-2-en-1-one
CID 98822160
(E)-3-(3,5-difluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 139593021
1-(2,4-dimethoxy-6-methylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 71963848

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide?
The IUPAC name of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide (CID 70455143) is [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide.
What is the SMILES notation for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide?
The canonical SMILES for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide is Br.COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)cc2OC(=O)[C@H](C)N)cc1.
What is the InChIKey of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide?
The InChIKey is UZROURFCRCZZOZ-LIGCKOFKSA-N. The full InChI is InChI=1S/C21H23NO6.BrH/c1-13(22)21(24)28-19-12-16(26-3)11-18(27-4)20(19)17(23)10-7-14-5-8-15(25-2)9-6-14;/h5-13H,22H2,1-4H3;1H/b10-7+;/t13-;/m0./s1.
What are the key properties of [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide?
[3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide has a molecular weight of 466.33 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethoxy-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl] (2S)-2-aminopropanoate;hydrobromide is sourced from PubChem (CID 70455143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).