[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

C19H20F2N2O4S — CID 8999279

IUPAC[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20F2N2O4S/c1-10(2)16(23-18(25)15-5-4-8-28-15)19(26)27-11(3)17(24)22-14-9-12(20)6-7-13(14)21/h4-11,16H,1-3H3,(H,22,24)(H,23,25)/t11-,16+/m0/s1
InChIKeyCUBNZUPDINOVSP-MEDUHNTESA-N
MW410.44 g/mol
LogP3.35
Rot. Bonds7

About [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate

[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (PubChem CID 8999279) has the molecular formula C19H20F2N2O4S and a molecular weight of 410.44 g/mol. Its IUPAC name is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
PubChem CID8999279
Molecular FormulaC19H20F2N2O4S
Molecular Weight410.44 g/mol
Exact Mass410.11
IUPAC Name[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
SMILESCC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1cc(F)ccc1F
InChIInChI=1S/C19H20F2N2O4S/c1-10(2)16(23-18(25)15-5-4-8-28-15)19(26)27-11(3)17(24)22-14-9-12(20)6-7-13(14)21/h4-11,16H,1-3H3,(H,22,24)(H,23,25)/t11-,16+/m0/s1
InChIKeyCUBNZUPDINOVSP-MEDUHNTESA-N
XLogP3.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999260
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8999258
N-[1-(2,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195159
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-(thiophene-2-carbonylamino)propanoate
CID 55484876
(1-amino-1-oxopropan-2-yl) 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 45354563
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 46625233
N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 87006189
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate
CID 8558087
N-[1-[1-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 134049210
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-2-(2,6-difluorophenyl)-2-(dimethylamino)acetate
CID 97254161
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(thiophene-2-carbonylamino)acetate
CID 7808033
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The IUPAC name of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate (CID 8999279) is [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate.
What is the SMILES notation for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The canonical SMILES for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is CC(C)[C@@H](NC(=O)c1cccs1)C(=O)O[C@@H](C)C(=O)Nc1cc(F)ccc1F.
What is the InChIKey of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
The InChIKey is CUBNZUPDINOVSP-MEDUHNTESA-N. The full InChI is InChI=1S/C19H20F2N2O4S/c1-10(2)16(23-18(25)15-5-4-8-28-15)19(26)27-11(3)17(24)22-14-9-12(20)6-7-13(14)21/h4-11,16H,1-3H3,(H,22,24)(H,23,25)/t11-,16+/m0/s1.
What are the key properties of [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate?
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate has a molecular weight of 410.44 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoate is sourced from PubChem (CID 8999279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).