ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate

C15H23NO4 — CID 129395371

IUPACethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)C[C@H](N)c1c(OC)cccc1OC
InChIInChI=1S/C15H23NO4/c1-5-20-15(17)10(2)9-11(16)14-12(18-3)7-6-8-13(14)19-4/h6-8,10-11H,5,9,16H2,1-4H3/t10-,11-/m0/s1
InChIKeyDDXVDPMWBLARCZ-QWRGUYRKSA-N
MW281.35 g/mol
LogP2.29
Rot. Bonds7

About ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate

ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate (PubChem CID 129395371) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
PubChem CID129395371
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
SMILESCCOC(=O)[C@@H](C)C[C@H](N)c1c(OC)cccc1OC
InChIInChI=1S/C15H23NO4/c1-5-20-15(17)10(2)9-11(16)14-12(18-3)7-6-8-13(14)19-4/h6-8,10-11H,5,9,16H2,1-4H3/t10-,11-/m0/s1
InChIKeyDDXVDPMWBLARCZ-QWRGUYRKSA-N
XLogP2.29
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate
CID 69085588
ethyl 2-amino-2-(2,6-dimethoxyphenyl)acetate;hydrochloride
CID 121002575
(1R)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine
CID 171201173
(1S)-1-(2,6-dimethoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171220710
ethyl (3R)-3-amino-3-(2,6-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171240018
ethyl (3R)-3-amino-2-fluoro-3-(2-hydroxy-6-methoxyphenyl)propanoate
CID 171245066
(1R)-1-(2,6-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 171201163
ethyl (3R)-3-amino-2-fluoro-3-(2-fluoro-6-methoxyphenyl)propanoate;hydrochloride
CID 171243248
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
1-(2,6-dimethoxyphenyl)ethane-1,2-diamine
CID 22756535
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171230236
3-amino-3-(2-methoxy-6-propan-2-yloxyphenyl)propanoic acid
CID 117385813

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate?
The IUPAC name of ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate (CID 129395371) is ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate?
The canonical SMILES for ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate is CCOC(=O)[C@@H](C)C[C@H](N)c1c(OC)cccc1OC.
What is the InChIKey of ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate?
The InChIKey is DDXVDPMWBLARCZ-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H23NO4/c1-5-20-15(17)10(2)9-11(16)14-12(18-3)7-6-8-13(14)19-4/h6-8,10-11H,5,9,16H2,1-4H3/t10-,11-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate?
ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate has a molecular weight of 281.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-amino-4-(2,6-dimethoxyphenyl)-2-methylbutanoate is sourced from PubChem (CID 129395371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).