methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate

C13H18O4 — CID 70875448

IUPACmethyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C13H18O4/c1-8(2)10(13(16)17-3)6-9-4-5-11(14)12(15)7-9/h4-5,7-8,10,14-15H,6H2,1-3H3/t10-/m1/s1
InChIKeyJLGZMOMGHJYOKI-SNVBAGLBSA-N
MW238.28 g/mol
LogP2.09
Rot. Bonds4

About methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate

methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate (PubChem CID 70875448) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
PubChem CID70875448
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)c(O)c1)C(C)C
InChIInChI=1S/C13H18O4/c1-8(2)10(13(16)17-3)6-9-4-5-11(14)12(15)7-9/h4-5,7-8,10,14-15H,6H2,1-3H3/t10-/m1/s1
InChIKeyJLGZMOMGHJYOKI-SNVBAGLBSA-N
XLogP2.09
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[(4-amino-3-sulfanylphenyl)methyl]-3-methylbutanoate
CID 116998464
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(1-methoxy-3-methylbutan-2-yl)propanamide
CID 65049444
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate (CID 70875448) is methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate is COC(=O)[C@H](Cc1ccc(O)c(O)c1)C(C)C.
What is the InChIKey of methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate?
The InChIKey is JLGZMOMGHJYOKI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)10(13(16)17-3)6-9-4-5-11(14)12(15)7-9/h4-5,7-8,10,14-15H,6H2,1-3H3/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate?
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate has a molecular weight of 238.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate is sourced from PubChem (CID 70875448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).