(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid

C23H20ClF3N4O5 — CID 67352769

IUPAC(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3c(Cl)cccc3C(F)(F)F)cc2)no1)C(=O)O
InChIInChI=1S/C23H20ClF3N4O5/c1-11(2)18(21(33)34)29-20(32)17-10-16(31-36-17)12-6-8-13(9-7-12)28-22(35)30-19-14(23(25,26)27)4-3-5-15(19)24/h3-11,18H,1-2H3,(H,29,32)(H,33,34)(H2,28,30,35)/t18-/m0/s1
InChIKeyRHYTVURSHGRANF-SFHVURJKSA-N
MW524.88 g/mol
LogP5.50
Rot. Bonds7

About (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid

(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 67352769) has the molecular formula C23H20ClF3N4O5 and a molecular weight of 524.88 g/mol. Its IUPAC name is (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
PubChem CID67352769
Molecular FormulaC23H20ClF3N4O5
Molecular Weight524.88 g/mol
Exact Mass524.11
IUPAC Name(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3c(Cl)cccc3C(F)(F)F)cc2)no1)C(=O)O
InChIInChI=1S/C23H20ClF3N4O5/c1-11(2)18(21(33)34)29-20(32)17-10-16(31-36-17)12-6-8-13(9-7-12)28-22(35)30-19-14(23(25,26)27)4-3-5-15(19)24/h3-11,18H,1-2H3,(H,29,32)(H,33,34)(H2,28,30,35)/t18-/m0/s1
InChIKeyRHYTVURSHGRANF-SFHVURJKSA-N
XLogP5.50
TPSA133.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67352515
3-methyl-2-[[3-[4-[[4-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353464
methyl (2S)-2-[[3-[4-[(2-chloro-6-methylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354878
(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
(2S)-3-methyl-2-[[3-[4-[(4-methylsulfanylphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353565
3-methyl-2-[[3-[4-(pyridin-2-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
CID 67353222
methyl 2-[[3-[4-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoate
CID 67354289
(2S)-2-[[3-[4-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 67353681
(2S)-3-methyl-2-[(3-phenyl-1,2-oxazole-5-carbonyl)amino]butanoic acid
CID 61137160
(2S)-2-[[3-[4-[(4-chloro-2-phenoxyphenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid
CID 66572764
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid (CID 67352769) is (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)Nc3c(Cl)cccc3C(F)(F)F)cc2)no1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is RHYTVURSHGRANF-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5/c1-11(2)18(21(33)34)29-20(32)17-10-16(31-36-17)12-6-8-13(9-7-12)28-22(35)30-19-14(23(25,26)27)4-3-5-15(19)24/h3-11,18H,1-2H3,(H,29,32)(H,33,34)(H2,28,30,35)/t18-/m0/s1.
What are the key properties of (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid?
(2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 524.88 g/mol, XLogP of 5.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[4-[[2-chloro-6-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 67352769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).