(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid

C12H16O4 — CID 58422825

IUPAC(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
SMILESCC[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-12(2,11(15)16)7-8-4-5-9(13)10(14)6-8/h4-6,13-14H,3,7H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyHTUZIEZMDTWZIM-LBPRGKRZSA-N
MW224.26 g/mol
LogP2.14
Rot. Bonds4

About (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid

(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid (PubChem CID 58422825) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
PubChem CID58422825
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
SMILESCC[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C12H16O4/c1-3-12(2,11(15)16)7-8-4-5-9(13)10(14)6-8/h4-6,13-14H,3,7H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyHTUZIEZMDTWZIM-LBPRGKRZSA-N
XLogP2.14
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-amino-4-fluorophenyl)methyl]-2-methylbutanoic acid
CID 67215910
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid;hydrate
CID 23724778
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
CID 70547377
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-methylhydrazinyl)propanoic acid
CID 155747955
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
CID 67576357
2-[[4-[2-(deuterioamino)-2-oxoethyl]phenyl]methyl]-2-methylbutanoic acid
CID 167352354
2-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybutanoic acid
CID 175403852

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid (CID 58422825) is (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid is CC[C@@](C)(Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid?
The InChIKey is HTUZIEZMDTWZIM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16O4/c1-3-12(2,11(15)16)7-8-4-5-9(13)10(14)6-8/h4-6,13-14H,3,7H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid?
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid has a molecular weight of 224.26 g/mol, XLogP of 2.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid is sourced from PubChem (CID 58422825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).