(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide

C22H28FN3O2 — CID 8594421

IUPAC(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H28FN3O2/c1-4-17(18-8-6-5-7-9-18)14-24-22(28)16(2)26(3)15-21(27)25-20-12-10-19(23)11-13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,28)(H,25,27)/t16-,17-/m0/s1
InChIKeySKPHWEZPASNLSV-IRXDYDNUSA-N
MW385.48 g/mol
LogP3.39
Rot. Bonds9

About (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide

(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 8594421) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID8594421
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C22H28FN3O2/c1-4-17(18-8-6-5-7-9-18)14-24-22(28)16(2)26(3)15-21(27)25-20-12-10-19(23)11-13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,28)(H,25,27)/t16-,17-/m0/s1
InChIKeySKPHWEZPASNLSV-IRXDYDNUSA-N
XLogP3.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8676463
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8556267
(2S)-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8556272
(2R)-2-[methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]-N-[(2S)-2-phenylbutyl]propanamide
CID 8709944
(2S)-2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide
CID 8557644
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(2-phenylbutyl)acetamide
CID 51190392
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 9252915
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
(2S)-N-(4-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-2-phenylacetamide
CID 9049752
N-cyclopropyl-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 18196271
(2S)-N-(4-fluorophenyl)-2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]propanamide
CID 9356943
N-(4-fluorophenyl)-2-[methyl-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]amino]acetamide
CID 9253364

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide (CID 8594421) is (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)[C@H](C)N(C)CC(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is SKPHWEZPASNLSV-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-4-17(18-8-6-5-7-9-18)14-24-22(28)16(2)26(3)15-21(27)25-20-12-10-19(23)11-13-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,28)(H,25,27)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide?
(2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 385.48 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 8594421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).