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

C14H20O5 — CID 93182014

IUPAC(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
SMILESCOc1cc([C@H](C(=O)O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C14H20O5/c1-8(2)12(14(15)16)9-6-10(17-3)13(19-5)11(7-9)18-4/h6-8,12H,1-5H3,(H,15,16)/t12-/m1/s1
InChIKeyWXKHXNYYHWLGKB-GFCCVEGCSA-N
MW268.31 g/mol
LogP2.54
Rot. Bonds6

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

(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid (PubChem CID 93182014) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
PubChem CID93182014
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid
SMILESCOc1cc([C@H](C(=O)O)C(C)C)cc(OC)c1OC
InChIInChI=1S/C14H20O5/c1-8(2)12(14(15)16)9-6-10(17-3)13(19-5)11(7-9)18-4/h6-8,12H,1-5H3,(H,15,16)/t12-/m1/s1
InChIKeyWXKHXNYYHWLGKB-GFCCVEGCSA-N
XLogP2.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 5100265
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
2-(2-methoxy-4-propan-2-ylphenyl)-3-methylbutanoic acid
CID 82297509
(1R)-1-(3,4,5-trimethoxyphenyl)ethanol
CID 63365303
2-(3,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117321873
ethyl (2S)-2-(3,4,5-trimethoxyphenyl)propanoate
CID 95479616
4-chloro-4-(3,4,5-trimethoxyphenyl)butan-2-one
CID 67729285
2-(2,6-dimethoxyphenyl)-3-methylbutanoic acid
CID 116810992
2-[formyl(methyl)amino]-2-(3,4,5-trimethoxyphenyl)acetic acid
CID 63689458
2-(3,4-dimethoxy-5-methylphenyl)-2-hydroxyacetic acid
CID 117325097
2-(3-cyano-4,5-dimethoxyphenyl)propanoic acid
CID 117341851
N-[1-(3,4,5-trimethoxyphenyl)ethyl]hydroxylamine
CID 82684824

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The IUPAC name of (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid (CID 93182014) is (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid is COc1cc([C@H](C(=O)O)C(C)C)cc(OC)c1OC.
What is the InChIKey of (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid?
The InChIKey is WXKHXNYYHWLGKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H20O5/c1-8(2)12(14(15)16)9-6-10(17-3)13(19-5)11(7-9)18-4/h6-8,12H,1-5H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid?
(2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid has a molecular weight of 268.31 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-(3,4,5-trimethoxyphenyl)butanoic acid is sourced from PubChem (CID 93182014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).