ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate

C26H38N2O6 — CID 170905939

IUPACethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](C)c1ccc(OC)cc1.CCOC(=O)[C@H](N)[C@H](C)c1ccc(OC)cc1
InChIInChI=1S/2C13H19NO3/c2*1-4-17-13(15)12(14)9(2)10-5-7-11(16-3)8-6-10/h2*5-9,12H,4,14H2,1-3H3/t2*9-,12-/m10/s1
InChIKeyGDAPTYWKZBLVLP-CTYLOOMBSA-N
MW474.60 g/mol
LogP3.38
Rot. Bonds10

About ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate

ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate (PubChem CID 170905939) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
PubChem CID170905939
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Nameethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate
SMILESCCOC(=O)[C@@H](N)[C@@H](C)c1ccc(OC)cc1.CCOC(=O)[C@H](N)[C@H](C)c1ccc(OC)cc1
InChIInChI=1S/2C13H19NO3/c2*1-4-17-13(15)12(14)9(2)10-5-7-11(16-3)8-6-10/h2*5-9,12H,4,14H2,1-3H3/t2*9-,12-/m10/s1
InChIKeyGDAPTYWKZBLVLP-CTYLOOMBSA-N
XLogP3.38
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
ethyl 2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoate
CID 81370863
ethyl (2S)-2-(4-methoxyphenoxy)propanoate
CID 94606551
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
3-(4-methoxyphenyl)butan-2-amine
CID 54524041
1-amino-3-(4-methoxyphenyl)butan-2-ol
CID 82076051
propyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 163303603
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
ethyl (2S)-3-acetyloxy-2-(4-methoxyphenyl)propanoate
CID 11346142

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate?
The IUPAC name of ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate (CID 170905939) is ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate.
What is the SMILES notation for ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate?
The canonical SMILES for ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate is CCOC(=O)[C@@H](N)[C@@H](C)c1ccc(OC)cc1.CCOC(=O)[C@H](N)[C@H](C)c1ccc(OC)cc1.
What is the InChIKey of ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate?
The InChIKey is GDAPTYWKZBLVLP-CTYLOOMBSA-N. The full InChI is InChI=1S/2C13H19NO3/c2*1-4-17-13(15)12(14)9(2)10-5-7-11(16-3)8-6-10/h2*5-9,12H,4,14H2,1-3H3/t2*9-,12-/m10/s1.
What are the key properties of ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate?
ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate has a molecular weight of 474.60 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-amino-3-(4-methoxyphenyl)butanoate;ethyl (2S,3S)-2-amino-3-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 170905939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).