ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate

C12H17NO4 — CID 134988037

IUPACethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate
SMILESCCOC(=O)[C@@H](N)c1ccc(OC)cc1OC
InChIInChI=1S/C12H17NO4/c1-4-17-12(14)11(13)9-6-5-8(15-2)7-10(9)16-3/h5-7,11H,4,13H2,1-3H3/t11-/m0/s1
InChIKeyDRYIHRUQMVFKMR-NSHDSACASA-N
MW239.27 g/mol
LogP1.27
Rot. Bonds5

About ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate

ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate (PubChem CID 134988037) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate
PubChem CID134988037
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate
SMILESCCOC(=O)[C@@H](N)c1ccc(OC)cc1OC
InChIInChI=1S/C12H17NO4/c1-4-17-12(14)11(13)9-6-5-8(15-2)7-10(9)16-3/h5-7,11H,4,13H2,1-3H3/t11-/m0/s1
InChIKeyDRYIHRUQMVFKMR-NSHDSACASA-N
XLogP1.27
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate?
The IUPAC name of ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate (CID 134988037) is ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate is CCOC(=O)[C@@H](N)c1ccc(OC)cc1OC.
What is the InChIKey of ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate?
The InChIKey is DRYIHRUQMVFKMR-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO4/c1-4-17-12(14)11(13)9-6-5-8(15-2)7-10(9)16-3/h5-7,11H,4,13H2,1-3H3/t11-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate?
ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate has a molecular weight of 239.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-(2,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 134988037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).