ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate

C12H17NO4 — CID 170885118

IUPACethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1c(C)cc(O)cc1O
InChIInChI=1S/C12H17NO4/c1-3-17-12(16)10(13)6-9-7(2)4-8(14)5-11(9)15/h4-5,10,14-15H,3,6,13H2,1-2H3
InChIKeyOPEBLNJVGFTSSX-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.84
Rot. Bonds4

About ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate

ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate (PubChem CID 170885118) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
PubChem CID170885118
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate
SMILESCCOC(=O)C(N)Cc1c(C)cc(O)cc1O
InChIInChI=1S/C12H17NO4/c1-3-17-12(16)10(13)6-9-7(2)4-8(14)5-11(9)15/h4-5,10,14-15H,3,6,13H2,1-2H3
InChIKeyOPEBLNJVGFTSSX-UHFFFAOYSA-N
XLogP0.84
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 ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate?
The IUPAC name of ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate (CID 170885118) is ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate.
What is the SMILES notation for ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate?
The canonical SMILES for ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate is CCOC(=O)C(N)Cc1c(C)cc(O)cc1O.
What is the InChIKey of ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate?
The InChIKey is OPEBLNJVGFTSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-3-17-12(16)10(13)6-9-7(2)4-8(14)5-11(9)15/h4-5,10,14-15H,3,6,13H2,1-2H3.
What are the key properties of ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate?
ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-(2,4-dihydroxy-6-methylphenyl)propanoate is sourced from PubChem (CID 170885118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).