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

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

(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid (PubChem CID 66572309) has the molecular formula C24H21F3N4O6 and a molecular weight of 518.45 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name	(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
PubChem CID	66572309
Molecular Formula	C24H21F3N4O6
Molecular Weight	518.45 g/mol
Exact Mass	518.14
IUPAC Name	(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid
SMILES	CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1)C(=O)O
InChI	InChI=1S/C24H21F3N4O6/c1-12(2)19(23(35)36)30-20(32)18-11-17(31-37-18)13-6-8-15(9-7-13)28-21(33)22(34)29-16-5-3-4-14(10-16)24(25,26)27/h3-12,19H,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t19-/m0/s1
InChIKey	MSQXSPIPFNOAJY-IBGZPJMESA-N
XLogP	3.78
TPSA	150.63 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.45
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?

The IUPAC name of (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) is (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid.

What is the SMILES notation for (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?

The canonical SMILES for (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)C(=O)Nc3cccc(C(F)(F)F)c3)cc2)no1)C(=O)O.

What is the InChIKey of (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?

The InChIKey is MSQXSPIPFNOAJY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21F3N4O6/c1-12(2)19(23(35)36)30-20(32)18-11-17(31-37-18)13-6-8-15(9-7-13)28-21(33)22(34)29-16-5-3-4-14(10-16)24(25,26)27/h3-12,19H,1-2H3,(H,28,33)(H,29,34)(H,30,32)(H,35,36)/t19-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid?

(2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid has a molecular weight of 518.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[3-[4-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]phenyl]-1,2-oxazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 66572309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).