(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid

C23H21F3N4O5 — CID 66572649

IUPAC(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1)C(=O)O
InChIInChI=1S/C23H21F3N4O5/c1-12(2)18(21(32)33)30-19(31)20-27-11-17(35-20)13-6-8-15(9-7-13)28-22(34)29-16-5-3-4-14(10-16)23(24,25)26/h3-12,18H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyVXMYEAZPFBMHJH-SFHVURJKSA-N
MW490.44 g/mol
LogP4.84
Rot. Bonds7

About (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid

(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid (PubChem CID 66572649) has the molecular formula C23H21F3N4O5 and a molecular weight of 490.44 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid
PubChem CID66572649
Molecular FormulaC23H21F3N4O5
Molecular Weight490.44 g/mol
Exact Mass490.15
IUPAC Name(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid
SMILESCC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1)C(=O)O
InChIInChI=1S/C23H21F3N4O5/c1-12(2)18(21(32)33)30-19(31)20-27-11-17(35-20)13-6-8-15(9-7-13)28-22(34)29-16-5-3-4-14(10-16)23(24,25)26/h3-12,18H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-/m0/s1
InChIKeyVXMYEAZPFBMHJH-SFHVURJKSA-N
XLogP4.84
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,3-oxazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52932713
(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 66572309
1-[4-(2-methyl-5-phenyl-1,3-oxazol-4-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73057718
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2S)-3-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2025588
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933907
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67352769
(2S)-2-[(5-tert-butyl-1,3-oxazole-2-carbonyl)amino]-3-methylbutanoic acid
CID 110835089
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52934366
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid (CID 66572649) is (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1ncc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)o1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid?
The InChIKey is VXMYEAZPFBMHJH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F3N4O5/c1-12(2)18(21(32)33)30-19(31)20-27-11-17(35-20)13-6-8-15(9-7-13)28-22(34)29-16-5-3-4-14(10-16)23(24,25)26/h3-12,18H,1-2H3,(H,30,31)(H,32,33)(H2,28,29,34)/t18-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid?
(2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid has a molecular weight of 490.44 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-oxazole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66572649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).