(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid

C13H18O5 — CID 40634420

IUPAC(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
SMILESCC[C@@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyWBULUDGUWZFLMO-SECBINFHSA-N
MW254.28 g/mol
LogP2.29
Rot. Bonds6

About (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid

(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid (PubChem CID 40634420) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
PubChem CID40634420
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
SMILESCC[C@@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)/t9-/m1/s1
InChIKeyWBULUDGUWZFLMO-SECBINFHSA-N
XLogP2.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 93182014
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
2-(4-aminophenyl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 83955719
2-(4,5-difluoro-2-methoxyphenyl)butanoic acid
CID 84793557
3-amino-2-(3-ethoxy-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117390839
2-(4-ethylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 83979031
4-amino-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 116940614
4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 67729285
2-(4-bromo-3,5-dimethylphenyl)butanoic acid
CID 84809315
3-amino-2-(3-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117319642
2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 63689458

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The IUPAC name of (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid (CID 40634420) is (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid.
What is the SMILES notation for (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The canonical SMILES for (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid is CC[C@@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The InChIKey is WBULUDGUWZFLMO-SECBINFHSA-N. The full InChI is InChI=1S/C13H18O5/c1-5-9(13(14)15)8-6-10(16-2)12(18-4)11(7-8)17-3/h6-7,9H,5H2,1-4H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid?
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid has a molecular weight of 254.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid is sourced from PubChem (CID 40634420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).