(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide

C23H28FN3O4S — CID 51602825

IUPAC(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H28FN3O4S/c1-16(22(30)26-23(2,3)4)27(19-8-6-5-7-9-19)21(29)15-32(31)14-20(28)25-18-12-10-17(24)11-13-18/h5-13,16H,14-15H2,1-4H3,(H,25,28)(H,26,30)/t16-,32-/m0/s1
InChIKeyYJWNMCAMQTTZML-KNTRGWTASA-N
MW461.56 g/mol
LogP2.85
Rot. Bonds8

About (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide

(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide (PubChem CID 51602825) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
PubChem CID51602825
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
SMILESC[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C23H28FN3O4S/c1-16(22(30)26-23(2,3)4)27(19-8-6-5-7-9-19)21(29)15-32(31)14-20(28)25-18-12-10-17(24)11-13-18/h5-13,16H,14-15H2,1-4H3,(H,25,28)(H,26,30)/t16-,32-/m0/s1
InChIKeyYJWNMCAMQTTZML-KNTRGWTASA-N
XLogP2.85
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51602824
(2R)-N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452311
(2S)-N-cyclohexyl-2-(N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 51512299
(2R)-N-cyclopentyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25452994
N-tert-butyl-2-(3-chloro-4-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190458
(2S)-N-cyclohexyl-2-(4-fluoro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide
CID 25453579
(2S)-2-(4-chloro-N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)-N-cyclopentylpropanamide
CID 25453031
(2S)-N-cyclohexyl-2-[N-[2-[(R)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]-2-(trifluoromethyl)anilino]propanamide
CID 98092123
N-tert-butyl-2-[N-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-3-(trifluoromethyl)anilino]acetamide
CID 3182035
N-tert-butyl-2-[[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetyl]-[(4-fluorophenyl)methyl]amino]-2-(4-methylphenyl)acetamide
CID 3182071
N-cyclopentyl-2-(3-fluoro-N-[2-[2-(4-methylanilino)-2-oxoethyl]sulfinylacetyl]anilino)propanamide
CID 3190482
(2R)-2-(N-[2-[(R)-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfinyl]acetyl]-4-fluoroanilino)-N-cyclopentylpropanamide
CID 25452971

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
The IUPAC name of (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide (CID 51602825) is (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide is C[C@@H](C(=O)NC(C)(C)C)N(C(=O)C[S@@](=O)CC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
The InChIKey is YJWNMCAMQTTZML-KNTRGWTASA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-16(22(30)26-23(2,3)4)27(19-8-6-5-7-9-19)21(29)15-32(31)14-20(28)25-18-12-10-17(24)11-13-18/h5-13,16H,14-15H2,1-4H3,(H,25,28)(H,26,30)/t16-,32-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide?
(2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide has a molecular weight of 461.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(N-[2-[(S)-[2-(4-fluoroanilino)-2-oxoethyl]sulfinyl]acetyl]anilino)propanamide is sourced from PubChem (CID 51602825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).