[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C17H22FN3O5S — CID 7892863

IUPAC[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(C)[C@@H](OC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C17H22FN3O5S/c1-9(2)14(15(23)21-17(19)25)26-16(24)10(3)27-8-13(22)20-12-6-4-11(18)5-7-12/h4-7,9-10,14H,8H2,1-3H3,(H,20,22)(H3,19,21,23,25)/t10-,14-/m1/s1
InChIKeyJNNFULJRQKZVSK-QMTHXVAHSA-N
MW399.44 g/mol
LogP1.65
Rot. Bonds8

About [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 7892863) has the molecular formula C17H22FN3O5S and a molecular weight of 399.44 g/mol. Its IUPAC name is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID7892863
Molecular FormulaC17H22FN3O5S
Molecular Weight399.44 g/mol
Exact Mass399.13
IUPAC Name[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCC(C)[C@@H](OC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1)C(=O)NC(N)=O
InChIInChI=1S/C17H22FN3O5S/c1-9(2)14(15(23)21-17(19)25)26-16(24)10(3)27-8-13(22)20-12-6-4-11(18)5-7-12/h4-7,9-10,14H,8H2,1-3H3,(H,20,22)(H3,19,21,23,25)/t10-,14-/m1/s1
InChIKeyJNNFULJRQKZVSK-QMTHXVAHSA-N
XLogP1.65
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 51638086
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892874
[2-(dimethylamino)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892752
(2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(5-fluoro-2-methylphenyl)propanamide
CID 9097710
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
[1-[4-(2,2-dimethylpropanoylamino)phenyl]-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55356243
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 4-fluorobenzoate
CID 7478298
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55404550

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 7892863) is [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CC(C)[C@@H](OC(=O)[C@@H](C)SCC(=O)Nc1ccc(F)cc1)C(=O)NC(N)=O.
What is the InChIKey of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is JNNFULJRQKZVSK-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H22FN3O5S/c1-9(2)14(15(23)21-17(19)25)26-16(24)10(3)27-8-13(22)20-12-6-4-11(18)5-7-12/h4-7,9-10,14H,8H2,1-3H3,(H,20,22)(H3,19,21,23,25)/t10-,14-/m1/s1.
What are the key properties of [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 399.44 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 7892863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).