[4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate

C22H18F3N3O7S — CID 134397425

IUPAC[4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate
SMILESCc1nc(-c2ccccc2)c(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)C(=O)C(N)=O)o1
InChIInChI=1S/C22H18F3N3O7S/c1-12-27-17(14-5-3-2-4-6-14)19(34-12)21(31)28-16(18(29)20(26)30)11-13-7-9-15(10-8-13)35-36(32,33)22(23,24)25/h2-10,16H,11H2,1H3,(H2,26,30)(H,28,31)/t16-/m0/s1
InChIKeyGIMCLCZOUOOWQT-INIZCTEOSA-N
MW525.46 g/mol
LogP2.27
Rot. Bonds9

About [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate

[4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate (PubChem CID 134397425) has the molecular formula C22H18F3N3O7S and a molecular weight of 525.46 g/mol. Its IUPAC name is [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate
PubChem CID134397425
Molecular FormulaC22H18F3N3O7S
Molecular Weight525.46 g/mol
Exact Mass525.08
IUPAC Name[4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate
SMILESCc1nc(-c2ccccc2)c(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)C(=O)C(N)=O)o1
InChIInChI=1S/C22H18F3N3O7S/c1-12-27-17(14-5-3-2-4-6-14)19(34-12)21(31)28-16(18(29)20(26)30)11-13-7-9-15(10-8-13)35-36(32,33)22(23,24)25/h2-10,16H,11H2,1H3,(H2,26,30)(H,28,31)/t16-/m0/s1
InChIKeyGIMCLCZOUOOWQT-INIZCTEOSA-N
XLogP2.27
TPSA158.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[4-amino-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxobutan-2-yl]-2-methyl-4-phenyl-1,3-oxazole-5-carboxamide
CID 134397906
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(2-chlorofuran-3-yl)-2-methyl-1,3-oxazole-5-carboxamide
CID 153386164
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-4-quinoxalin-2-yl-1,3-oxazole-5-carboxamide
CID 134397445
N-[(2S)-4-amino-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-oxazole-5-carboxamide
CID 142753794
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-5-phenyl-1,3-oxazole-4-carboxamide
CID 142317072
lithium;N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxamide;1-benzothiophene-4-carboxylic acid;bis(ethyl 4-(1-benzothiophen-4-yl)-2-methyl-1,3-oxazole-5-carboxylate);hydroxide
CID 158915385
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 142753650
benzyl (2S)-2-acetamido-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 87446530
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 134397788
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-methyl-4-phenyl-1,2-oxazole-5-carboxamide
CID 147683869
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-3-phenyl-1-propan-2-ylpyrazole-4-carboxamide
CID 142753522
benzyl 2-[[1-ethoxy-1-oxo-3-[4-(trifluoromethylsulfonyloxy)phenyl]propan-2-yl]amino]-4-methylpentanoate
CID 91316362

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate (CID 134397425) is [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate is Cc1nc(-c2ccccc2)c(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C(F)(F)F)cc2)C(=O)C(N)=O)o1.
What is the InChIKey of [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate?
The InChIKey is GIMCLCZOUOOWQT-INIZCTEOSA-N. The full InChI is InChI=1S/C22H18F3N3O7S/c1-12-27-17(14-5-3-2-4-6-14)19(34-12)21(31)28-16(18(29)20(26)30)11-13-7-9-15(10-8-13)35-36(32,33)22(23,24)25/h2-10,16H,11H2,1H3,(H2,26,30)(H,28,31)/t16-/m0/s1.
What are the key properties of [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate?
[4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate has a molecular weight of 525.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-4-amino-2-[(2-methyl-4-phenyl-1,3-oxazole-5-carbonyl)amino]-3,4-dioxobutyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134397425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).