(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid

C28H35NO6 — CID 10005429

IUPAC(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid
SMILESCCOc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1C[C@H](OCC)C(=O)O
InChIInChI=1S/C28H35NO6/c1-7-32-24-16-22(14-11-20(24)15-25(27(30)31)33-8-2)34-17-23-18(3)35-26(29-23)19-9-12-21(13-10-19)28(4,5)6/h9-14,16,25H,7-8,15,17H2,1-6H3,(H,30,31)/t25-/m0/s1
InChIKeyAPZWKRKCKQRLAW-VWLOTQADSA-N
MW481.59 g/mol
LogP5.96
Rot. Bonds11

About (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid (PubChem CID 10005429) has the molecular formula C28H35NO6 and a molecular weight of 481.59 g/mol. Its IUPAC name is (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid
PubChem CID10005429
Molecular FormulaC28H35NO6
Molecular Weight481.59 g/mol
Exact Mass481.25
IUPAC Name(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid
SMILESCCOc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1C[C@H](OCC)C(=O)O
InChIInChI=1S/C28H35NO6/c1-7-32-24-16-22(14-11-20(24)15-25(27(30)31)33-8-2)34-17-23-18(3)35-26(29-23)19-9-12-21(13-10-19)28(4,5)6/h9-14,16,25H,7-8,15,17H2,1-6H3,(H,30,31)/t25-/m0/s1
InChIKeyAPZWKRKCKQRLAW-VWLOTQADSA-N
XLogP5.96
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-3-[2-methoxy-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoic acid
CID 22273882
2-ethoxy-3-[4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 22273910
(2S)-3-[2-chloro-4-[[2-(4-fluoro-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 10253066
(2S)-2-ethoxy-3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10201568
(2S)-2-ethoxy-3-[2-fluoro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]propanoic acid
CID 69280484
methyl (2S)-2-ethoxy-3-[2-fluoro-4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propanoate
CID 69279897
3-[2-chloro-4-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 22273894
ethyl 3-[2-ethoxy-4-[[3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]phenyl]propanoate
CID 68883694
3-[4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2,6-dimethylphenyl]-2-ethoxypropanoic acid
CID 22273934
2-ethoxy-3-[4-[3-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]propoxy]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 18003467
(2S)-3-[4-[[2-(5-chlorothiophen-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-ethoxypropanoic acid
CID 68883232
2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 18003605

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid?
The IUPAC name of (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid (CID 10005429) is (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid?
The canonical SMILES for (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid is CCOc1cc(OCc2nc(-c3ccc(C(C)(C)C)cc3)oc2C)ccc1C[C@H](OCC)C(=O)O.
What is the InChIKey of (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid?
The InChIKey is APZWKRKCKQRLAW-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35NO6/c1-7-32-24-16-22(14-11-20(24)15-25(27(30)31)33-8-2)34-17-23-18(3)35-26(29-23)19-9-12-21(13-10-19)28(4,5)6/h9-14,16,25H,7-8,15,17H2,1-6H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid?
(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid has a molecular weight of 481.59 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10005429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).