methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H29NO4S — CID 166445774

IUPACmethyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSCC=C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4S/c1-24(2,3)29-23(27)25-21(22(26)28-4)17-30-16-15-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,21H,16-17H2,1-4H3,(H,25,27)/t21-/m0/s1
InChIKeyTUGJXJKWBGROMT-NRFANRHFSA-N
MW427.57 g/mol
LogP4.92
Rot. Bonds8

About methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 166445774) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID166445774
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Namemethyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSCC=C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H29NO4S/c1-24(2,3)29-23(27)25-21(22(26)28-4)17-30-16-15-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,21H,16-17H2,1-4H3,(H,25,27)/t21-/m0/s1
InChIKeyTUGJXJKWBGROMT-NRFANRHFSA-N
XLogP4.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 166445774) is methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSCC=C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is TUGJXJKWBGROMT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-24(2,3)29-23(27)25-21(22(26)28-4)17-30-16-15-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,21H,16-17H2,1-4H3,(H,25,27)/t21-/m0/s1.
What are the key properties of methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 427.57 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(3,3-diphenylprop-2-enylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 166445774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).