(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

C24H27FN2O5S — CID 25481978

IUPAC(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O5S/c1-24(2,3)20(28)14-32-23(31)18-6-4-5-7-19(18)33-15-22(30)27(13-12-21(26)29)17-10-8-16(25)9-11-17/h4-11H,12-15H2,1-3H3,(H2,26,29)
InChIKeyKLDOPTLNTYJQKG-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.60
Rot. Bonds10

About (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate

(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 25481978) has the molecular formula C24H27FN2O5S and a molecular weight of 474.55 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID25481978
Molecular FormulaC24H27FN2O5S
Molecular Weight474.55 g/mol
Exact Mass474.16
IUPAC Name(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N(CCC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O5S/c1-24(2,3)20(28)14-32-23(31)18-6-4-5-7-19(18)33-15-22(30)27(13-12-21(26)29)17-10-8-16(25)9-11-17/h4-11H,12-15H2,1-3H3,(H2,26,29)
InChIKeyKLDOPTLNTYJQKG-UHFFFAOYSA-N
XLogP3.60
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 24526825
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 24526221
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 27355516
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
CID 17497401
3-(N-[2-(2-chlorophenyl)sulfanylacetyl]anilino)propanamide
CID 27312033
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanylmethyl)benzoate
CID 27356188
O-propan-2-yl [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylmethanethioate
CID 47044715
3-(N-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-4-fluoroanilino)propanamide
CID 27310160
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 27310320
(3,3-dimethyl-2-oxobutyl) 2-[2-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-2-oxoethyl]sulfanylbenzoate
CID 17493000
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 27309884
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 26961526

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate (CID 25481978) is (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)N(CCC(N)=O)c1ccc(F)cc1.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is KLDOPTLNTYJQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O5S/c1-24(2,3)20(28)14-32-23(31)18-6-4-5-7-19(18)33-15-22(30)27(13-12-21(26)29)17-10-8-16(25)9-11-17/h4-11H,12-15H2,1-3H3,(H2,26,29).
What are the key properties of (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate?
(3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 474.55 g/mol, XLogP of 3.60, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 2-[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 25481978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).