ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate

C24H28N2O5S — CID 135031050

IUPACethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](CS[C@@]1(c2ccccc2)NC(=O)c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O5S/c1-5-30-21(28)19(25-22(29)31-23(2,3)4)15-32-24(16-11-7-6-8-12-16)18-14-10-9-13-17(18)20(27)26-24/h6-14,19H,5,15H2,1-4H3,(H,25,29)(H,26,27)/t19-,24+/m0/s1
InChIKeyPUUOFDWTDCKOFD-YADARESESA-N
MW456.56 g/mol
LogP3.82
Rot. Bonds7

About ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate

ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate (PubChem CID 135031050) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate
PubChem CID135031050
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Nameethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate
SMILESCCOC(=O)[C@H](CS[C@@]1(c2ccccc2)NC(=O)c2ccccc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28N2O5S/c1-5-30-21(28)19(25-22(29)31-23(2,3)4)15-32-24(16-11-7-6-8-12-16)18-14-10-9-13-17(18)20(27)26-24/h6-14,19H,5,15H2,1-4H3,(H,25,29)(H,26,27)/t19-,24+/m0/s1
InChIKeyPUUOFDWTDCKOFD-YADARESESA-N
XLogP3.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoate
CID 89022620
methyl 3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10620645
ethyl (2R)-3-(1,3-diphenylprop-2-ynylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11626327
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175198201
methyl (2R)-3-[[(1S,5R)-2,4-dioxo-7-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102597744
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
methyl (2R)-2-(ethoxycarbonylamino)-3-[[(1S,5R,6R)-5-[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]sulfanyl-2,4-dioxo-6-phenyl-3-azabicyclo[3.2.0]heptan-1-yl]sulfanyl]propanoate
CID 137395418
ethyl (2S)-4-[(3S)-4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 27282191
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
ethyl 3-(tert-butyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135013366

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate (CID 135031050) is ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate is CCOC(=O)[C@H](CS[C@@]1(c2ccccc2)NC(=O)c2ccccc21)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate?
The InChIKey is PUUOFDWTDCKOFD-YADARESESA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-5-30-21(28)19(25-22(29)31-23(2,3)4)15-32-24(16-11-7-6-8-12-16)18-14-10-9-13-17(18)20(27)26-24/h6-14,19H,5,15H2,1-4H3,(H,25,29)(H,26,27)/t19-,24+/m0/s1.
What are the key properties of ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate?
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate has a molecular weight of 456.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]sulfanyl]propanoate is sourced from PubChem (CID 135031050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).