[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

C22H24F2N2O4 — CID 8564062

IUPAC[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H24F2N2O4/c1-13(2)20(26-19(27)11-15-7-5-4-6-8-15)22(29)30-14(3)21(28)25-16-9-10-17(23)18(24)12-16/h4-10,12-14,20H,11H2,1-3H3,(H,25,28)(H,26,27)/t14-,20-/m0/s1
InChIKeyAHVOWODYBOLRFX-XOBRGWDASA-N
MW418.44 g/mol
LogP3.22
Rot. Bonds8

About [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate

[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 8564062) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID8564062
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C22H24F2N2O4/c1-13(2)20(26-19(27)11-15-7-5-4-6-8-15)22(29)30-14(3)21(28)25-16-9-10-17(23)18(24)12-16/h4-10,12-14,20H,11H2,1-3H3,(H,25,28)(H,26,27)/t14-,20-/m0/s1
InChIKeyAHVOWODYBOLRFX-XOBRGWDASA-N
XLogP3.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate with MolForge

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848255
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8563572
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224
(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9207739
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-phenylsulfanylpropanoate
CID 8979766
(2S)-N-(3,4-difluorophenyl)-2-phenoxypropanamide
CID 670052
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 51152582
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848337
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848402
(2S)-2-(carbamoylamino)-N-(3,4-difluorophenyl)-3-methylbutanamide
CID 9210236
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573132

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 8564062) is [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is AHVOWODYBOLRFX-XOBRGWDASA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-13(2)20(26-19(27)11-15-7-5-4-6-8-15)22(29)30-14(3)21(28)25-16-9-10-17(23)18(24)12-16/h4-10,12-14,20H,11H2,1-3H3,(H,25,28)(H,26,27)/t14-,20-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate?
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 418.44 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 8564062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).