(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid

C11H13BrO4 — CID 11077082

IUPAC(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Br)C(=O)O)cc1OC
InChIInChI=1S/C11H13BrO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyRQYKQYGFIZODNU-QMMMGPOBSA-N
MW289.13 g/mol
LogP2.09
Rot. Bonds5

About (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid

(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 11077082) has the molecular formula C11H13BrO4 and a molecular weight of 289.13 g/mol. Its IUPAC name is (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID11077082
Molecular FormulaC11H13BrO4
Molecular Weight289.13 g/mol
Exact Mass288.00
IUPAC Name(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C[C@H](Br)C(=O)O)cc1OC
InChIInChI=1S/C11H13BrO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKeyRQYKQYGFIZODNU-QMMMGPOBSA-N
XLogP2.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.13
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid (CID 11077082) is (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C[C@H](Br)C(=O)O)cc1OC.
What is the InChIKey of (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is RQYKQYGFIZODNU-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13BrO4/c1-15-9-4-3-7(6-10(9)16-2)5-8(12)11(13)14/h3-4,6,8H,5H2,1-2H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid?
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 289.13 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 11077082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).