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

C23H21F3N4O5 — CID 67355648

IUPACmethyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3F)cc2)no1)C(C)C
InChIInChI=1S/C23H21F3N4O5/c1-11(2)20(22(32)34-3)29-21(31)17-10-16(30-35-17)12-4-6-13(7-5-12)27-23(33)28-15-9-8-14(24)18(25)19(15)26/h4-11,20H,1-3H3,(H,29,31)(H2,27,28,33)/t20-/m0/s1
InChIKeyKNKNLDDOVLJFEI-FQEVSTJZSA-N
MW490.44 g/mol
LogP4.33
Rot. Bonds7

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

methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate (PubChem CID 67355648) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
PubChem CID67355648
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Namemethyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3F)cc2)no1)C(C)C
InChIInChI=1S/C23H21F3N4O5/c1-11(2)20(22(32)34-3)29-21(31)17-10-16(30-35-17)12-4-6-13(7-5-12)27-23(33)28-15-9-8-14(24)18(25)19(15)26/h4-11,20H,1-3H3,(H,29,31)(H2,27,28,33)/t20-/m0/s1
InChIKeyKNKNLDDOVLJFEI-FQEVSTJZSA-N
XLogP4.33
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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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)-2-[[3-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 46181433
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-[(2,4-dimethylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353335
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 3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate
CID 67353498
methyl 2-[[3-[4-[(2,6-difluorophenyl)carbamoylamino]-3-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353219
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515
methyl 2-[[3-[4-[(2-fluorophenyl)carbamoylamino]-2-methylphenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67353481
methyl 3-methyl-2-[[3-[4-[(4-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbothioyl]amino]butanoate
CID 91394008

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate (CID 67355648) is methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3ccc(F)c(F)c3F)cc2)no1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate?
The InChIKey is KNKNLDDOVLJFEI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-11(2)20(22(32)34-3)29-21(31)17-10-16(30-35-17)12-4-6-13(7-5-12)27-23(33)28-15-9-8-14(24)18(25)19(15)26/h4-11,20H,1-3H3,(H,29,31)(H2,27,28,33)/t20-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate has a molecular weight of 490.44 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[3-[4-[(2,3,4-trifluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoate is sourced from PubChem (CID 67355648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).