[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H27F2NO4 — CID 121463718

IUPAC[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C23H27F2NO4/c1-14(26-22(28)30-23(3,4)5)21(27)29-15(2)20(16-9-7-6-8-10-16)18-12-11-17(24)13-19(18)25/h6-15,20H,1-5H3,(H,26,28)/t14-,15-,20-/m0/s1
InChIKeyFSVAEXJEUQZIDE-AVYPCKFXSA-N
MW419.47 g/mol
LogP4.94
Rot. Bonds6

About [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 121463718) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID121463718
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](c1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C23H27F2NO4/c1-14(26-22(28)30-23(3,4)5)21(27)29-15(2)20(16-9-7-6-8-10-16)18-12-11-17(24)13-19(18)25/h6-15,20H,1-5H3,(H,26,28)/t14-,15-,20-/m0/s1
InChIKeyFSVAEXJEUQZIDE-AVYPCKFXSA-N
XLogP4.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,3S)-3-(4-fluoro-2-methylphenyl)butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139472858
[(2R,3R)-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 139473068
[(2S,3R)-6-methyl-3-phenylheptan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121463035
[(3S)-4-ethyl-3-phenylhexan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135199460
tert-butyl N-[2-amino-1-(2,4-difluorophenyl)-2-oxoethyl]carbamate
CID 58180376
[(2S,3S)-3-phenoxybutan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462736
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-phenylpropan-2-yl] (2S)-2-[(3-hydroxy-4-methoxy-1-oxidopyridin-1-ium-2-carbonyl)amino]propanoate
CID 134294465
[(1S,2S)-1-cyclopropyloxy-1-(4-fluoro-2-methoxyphenyl)propan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 121462070
[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-aminopropanoate
CID 121463605
[(2S)-2-(3-fluorophenoxy)-4-methylpentan-3-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 137444945

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 121463718) is [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H](c1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FSVAEXJEUQZIDE-AVYPCKFXSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-14(26-22(28)30-23(3,4)5)21(27)29-15(2)20(16-9-7-6-8-10-16)18-12-11-17(24)13-19(18)25/h6-15,20H,1-5H3,(H,26,28)/t14-,15-,20-/m0/s1.
What are the key properties of [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 419.47 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(2,4-difluorophenyl)-1-phenylpropan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 121463718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).