methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate

C28H26N4O6 — CID 67353753

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)no1
InChIInChI=1S/C28H26N4O6/c1-17-3-9-20(10-4-17)29-28(36)30-21-11-7-19(8-12-21)23-16-25(38-32-23)26(34)31-24(27(35)37-2)15-18-5-13-22(33)14-6-18/h3-14,16,24,33H,15H2,1-2H3,(H,31,34)(H2,29,30,36)/t24-/m0/s1
InChIKeyFYTIUOWRVMXZPC-DEOSSOPVSA-N
MW514.54 g/mol
LogP4.51
Rot. Bonds8

About methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate (PubChem CID 67353753) has the molecular formula C28H26N4O6 and a molecular weight of 514.54 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate
PubChem CID67353753
Molecular FormulaC28H26N4O6
Molecular Weight514.54 g/mol
Exact Mass514.19
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)no1
InChIInChI=1S/C28H26N4O6/c1-17-3-9-20(10-4-17)29-28(36)30-21-11-7-19(8-12-21)23-16-25(38-32-23)26(34)31-24(27(35)37-2)15-18-5-13-22(33)14-6-18/h3-14,16,24,33H,15H2,1-2H3,(H,31,34)(H2,29,30,36)/t24-/m0/s1
InChIKeyFYTIUOWRVMXZPC-DEOSSOPVSA-N
XLogP4.51
TPSA142.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
CID 91394008
2-[[3-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-phenylpropanoic acid
CID 67354518
methyl (2S)-2-[[3,5-bis[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 139041889
methyl 3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67353498
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
3-methyl-2-[[3-(4-methylphenyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 119212192
methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate (CID 67353753) is methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)no1.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate?
The InChIKey is FYTIUOWRVMXZPC-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H26N4O6/c1-17-3-9-20(10-4-17)29-28(36)30-21-11-7-19(8-12-21)23-16-25(38-32-23)26(34)31-24(27(35)37-2)15-18-5-13-22(33)14-6-18/h3-14,16,24,33H,15H2,1-2H3,(H,31,34)(H2,29,30,36)/t24-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate has a molecular weight of 514.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 67353753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).