ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate

C20H25NO3 — CID 138976360

IUPACethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C20H25NO3/c1-5-24-20(23)18(12-16-6-8-17(22)9-7-16)21-19-14(3)10-13(2)11-15(19)4/h6-11,18,21-22H,5,12H2,1-4H3/t18-/m0/s1
InChIKeyNMLORWIJKXDPED-SFHVURJKSA-N
MW327.42 g/mol
LogP3.90
Rot. Bonds6

About ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate

ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate (PubChem CID 138976360) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate
PubChem CID138976360
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Nameethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C20H25NO3/c1-5-24-20(23)18(12-16-6-8-17(22)9-7-16)21-19-14(3)10-13(2)11-15(19)4/h6-11,18,21-22H,5,12H2,1-4H3/t18-/m0/s1
InChIKeyNMLORWIJKXDPED-SFHVURJKSA-N
XLogP3.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]-N-methylanilino]acetic acid
CID 10666106
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]-2-methylpropanoic acid
CID 10690668
2-[4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
CID 11791723
2-[N-(carboxymethyl)-4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]anilino]acetic acid
CID 44281611
3-(4-{[(4-Hydroxyphenyl)methyl]amino}phenyl)propanoic acid
CID 24825503
Asdophan
CID 21155850
2,2-dimethylpropyl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371390
propan-2-yl (2S)-2-[[4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371395
tert-butyl (2S)-2-[[4-(dimethylamino)-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371437
tert-butyl (2S)-2-[[4-acetamido-3-[2-(4-hydroxyphenyl)ethyl]benzoyl]amino]-4-phenylbutanoate
CID 90371440
tert-butyl (2S)-2-[[3-[2-(4-hydroxyphenyl)ethyl]-4-(methylamino)benzoyl]amino]-4-phenylbutanoate
CID 118632801
(S)-2-(4-Hydroxy-benzylamino)-3-phenyl-propionic acid tert-butyl ester
CID 12968384

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate?
The IUPAC name of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate (CID 138976360) is ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate.
What is the SMILES notation for ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate?
The canonical SMILES for ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)Nc1c(C)cc(C)cc1C.
What is the InChIKey of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate?
The InChIKey is NMLORWIJKXDPED-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25NO3/c1-5-24-20(23)18(12-16-6-8-17(22)9-7-16)21-19-14(3)10-13(2)11-15(19)4/h6-11,18,21-22H,5,12H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate?
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate has a molecular weight of 327.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,4,6-trimethylanilino)propanoate is sourced from PubChem (CID 138976360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).