methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

C24H25FN4O5 — CID 67353481

IUPACmethyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2C)no1)C(C)C
InChIInChI=1S/C24H25FN4O5/c1-13(2)21(23(31)33-4)28-22(30)20-12-19(29-34-20)16-10-9-15(11-14(16)3)26-24(32)27-18-8-6-5-7-17(18)25/h5-13,21H,1-4H3,(H,28,30)(H2,26,27,32)
InChIKeyATTQQLYABGZAEF-UHFFFAOYSA-N
MW468.49 g/mol
LogP4.36
Rot. Bonds7

About methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate

methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 67353481) has the molecular formula C24H25FN4O5 and a molecular weight of 468.49 g/mol. Its IUPAC name is methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID67353481
Molecular FormulaC24H25FN4O5
Molecular Weight468.49 g/mol
Exact Mass468.18
IUPAC Namemethyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2C)no1)C(C)C
InChIInChI=1S/C24H25FN4O5/c1-13(2)21(23(31)33-4)28-22(30)20-12-19(29-34-20)16-10-9-15(11-14(16)3)26-24(32)27-18-8-6-5-7-17(18)25/h5-13,21H,1-4H3,(H,28,30)(H2,26,27,32)
InChIKeyATTQQLYABGZAEF-UHFFFAOYSA-N
XLogP4.36
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[3-[4-[(2,6-difluorophenyl)carbamoylamino]-3-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353219
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67355648
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 (2S)-2-[[3-[4-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
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 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
methyl 2-[[3-[4-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
methyl (2S)-2-[[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]-methylamino]-3-methylbutanoate
CID 67355460
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (CID 67353481) is methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccccc3F)cc2C)no1)C(C)C.
What is the InChIKey of methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is ATTQQLYABGZAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O5/c1-13(2)21(23(31)33-4)28-22(30)20-12-19(29-34-20)16-10-9-15(11-14(16)3)26-24(32)27-18-8-6-5-7-17(18)25/h5-13,21H,1-4H3,(H,28,30)(H2,26,27,32).
What are the key properties of methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 468.49 g/mol, XLogP of 4.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 67353481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).