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

C23H23FN4O5 — CID 46181433

IUPACmethyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)no1)C(C)C
InChIInChI=1S/C23H23FN4O5/c1-13(2)20(22(30)32-3)27-21(29)19-12-18(28-33-19)14-4-8-16(9-5-14)25-23(31)26-17-10-6-15(24)7-11-17/h4-13,20H,1-3H3,(H,27,29)(H2,25,26,31)/t20-/m0/s1
InChIKeyOOTSTDQFEOQGSM-FQEVSTJZSA-N
MW454.46 g/mol
LogP4.05
Rot. Bonds7

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

methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 46181433) has the molecular formula C23H23FN4O5 and a molecular weight of 454.46 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID46181433
Molecular FormulaC23H23FN4O5
Molecular Weight454.46 g/mol
Exact Mass454.17
IUPAC Namemethyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)no1)C(C)C
InChIInChI=1S/C23H23FN4O5/c1-13(2)20(22(30)32-3)27-21(29)19-12-18(28-33-19)14-4-8-16(9-5-14)25-23(31)26-17-10-6-15(24)7-11-17/h4-13,20H,1-3H3,(H,27,29)(H2,25,26,31)/t20-/m0/s1
InChIKeyOOTSTDQFEOQGSM-FQEVSTJZSA-N
XLogP4.05
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354612
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-[[2-(2,4-difluoroanilino)-2-oxoacetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352410
methyl 2-[[3-[4-[(4-butylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353444
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 (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515
methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
CID 91394008
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
methyl (2S)-2-[[3-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181829

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate (CID 46181433) is methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)cc3)cc2)no1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is OOTSTDQFEOQGSM-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23FN4O5/c1-13(2)20(22(30)32-3)27-21(29)19-12-18(28-33-19)14-4-8-16(9-5-14)25-23(31)26-17-10-6-15(24)7-11-17/h4-13,20H,1-3H3,(H,27,29)(H2,25,26,31)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 454.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 46181433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).