[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

C21H22FN3O5S — CID 51638086

IUPAC[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H22FN3O5S/c1-13(31-12-17(26)24-16-10-8-15(22)9-11-16)20(28)30-18(14-6-4-3-5-7-14)19(27)25-21(29)23-2/h3-11,13,18H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29)/t13-,18+/m0/s1
InChIKeyVSCKWKYVJALGIT-SCLBCKFNSA-N
MW447.49 g/mol
LogP2.63
Rot. Bonds8

About [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 51638086) has the molecular formula C21H22FN3O5S and a molecular weight of 447.49 g/mol. Its IUPAC name is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID51638086
Molecular FormulaC21H22FN3O5S
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCNC(=O)NC(=O)[C@H](OC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H22FN3O5S/c1-13(31-12-17(26)24-16-10-8-15(22)9-11-16)20(28)30-18(14-6-4-3-5-7-14)19(27)25-21(29)23-2/h3-11,13,18H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29)/t13-,18+/m0/s1
InChIKeyVSCKWKYVJALGIT-SCLBCKFNSA-N
XLogP2.63
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892847
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (2R)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 7892863
N-(2-amino-2-phenylethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119529197
(2-fluorophenyl) 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 78776955
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495
[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 55423922
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764456
methyl (2S)-2-(2-anilino-2-oxoethyl)sulfanylpropanoate
CID 124506827
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55336212
(2-cyanophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 18268057
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119171529

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate (CID 51638086) is [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is CNC(=O)NC(=O)[C@H](OC(=O)[C@H](C)SCC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is VSCKWKYVJALGIT-SCLBCKFNSA-N. The full InChI is InChI=1S/C21H22FN3O5S/c1-13(31-12-17(26)24-16-10-8-15(22)9-11-16)20(28)30-18(14-6-4-3-5-7-14)19(27)25-21(29)23-2/h3-11,13,18H,12H2,1-2H3,(H,24,26)(H2,23,25,27,29)/t13-,18+/m0/s1.
What are the key properties of [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate?
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 447.49 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 51638086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).