[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

C19H19F2N3O4 — CID 8981031

IUPAC[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H19F2N3O4/c1-11(22-19(27)23-14-6-4-3-5-7-14)18(26)28-12(2)17(25)24-16-9-8-13(20)10-15(16)21/h3-12H,1-2H3,(H,24,25)(H2,22,23,27)/t11-,12+/m0/s1
InChIKeyBAGAAQOEFNWYRK-NWDGAFQWSA-N
MW391.37 g/mol
LogP3.05
Rot. Bonds6

About [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (PubChem CID 8981031) has the molecular formula C19H19F2N3O4 and a molecular weight of 391.37 g/mol. Its IUPAC name is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.

Molecular Properties

Compound Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
PubChem CID8981031
Molecular FormulaC19H19F2N3O4
Molecular Weight391.37 g/mol
Exact Mass391.13
IUPAC Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
SMILESC[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C19H19F2N3O4/c1-11(22-19(27)23-14-6-4-3-5-7-14)18(26)28-12(2)17(25)24-16-9-8-13(20)10-15(16)21/h3-12H,1-2H3,(H,24,25)(H2,22,23,27)/t11-,12+/m0/s1
InChIKeyBAGAAQOEFNWYRK-NWDGAFQWSA-N
XLogP3.05
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,4-difluorophenyl)-2-(phenylcarbamoylamino)propanamide
CID 51158539
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981157
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)propanoate
CID 8738121
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887293
2-[(2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 43288482
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887538
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887602
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808
1-(2,4-difluorophenyl)-3-[(1R)-1-phenylethyl]urea
CID 51579251
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571934
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(3-methylphenoxy)propanoate
CID 8737879
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981178

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate (CID 8981031) is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate.
What is the SMILES notation for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The canonical SMILES for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is C[C@H](NC(=O)Nc1ccccc1)C(=O)O[C@H](C)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
The InChIKey is BAGAAQOEFNWYRK-NWDGAFQWSA-N. The full InChI is InChI=1S/C19H19F2N3O4/c1-11(22-19(27)23-14-6-4-3-5-7-14)18(26)28-12(2)17(25)24-16-9-8-13(20)10-15(16)21/h3-12H,1-2H3,(H,24,25)(H2,22,23,27)/t11-,12+/m0/s1.
What are the key properties of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate?
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate has a molecular weight of 391.37 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate is sourced from PubChem (CID 8981031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).