ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate

C12H17NO4 — CID 17277

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IUPACethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1
InChIKeySVEBYYWCXTVYCR-LBPRGKRZSA-N
MW239.27 g/mol
LogP0.92
Rot. Bonds4

About ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate

ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate (PubChem CID 17277) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
PubChem CID17277
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1
InChIKeySVEBYYWCXTVYCR-LBPRGKRZSA-N
XLogP0.92
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 67635917
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 163965767
ethyl (2R)-2-amino-3-(4-iodophenyl)-2-methylpropanoate
CID 131875959
tert-butyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167241012
2-methylpropyl (2S)-2-amino-3-(3-hydroxy-4-methylphenyl)-2-methylpropanoate
CID 167240933
ethyl (2R)-2-amino-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 75535024
(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;hydrate;hydrochloride
CID 70587977
[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 22752915
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
(1-methylimidazol-2-yl)methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate;dihydrate;dihydrochloride
CID 70589717
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The IUPAC name of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate (CID 17277) is ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate is CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The InChIKey is SVEBYYWCXTVYCR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-11(16)12(2,13)7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,3,7,13H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate has a molecular weight of 239.27 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 17277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).