tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate

C21H31NO6S — CID 10812313

IUPACtert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate
SMILESC=C(COC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H31NO6S/c1-15(29(25,26)21(5,6)7)14-27-19(24)22-17(18(23)28-20(2,3)4)13-16-11-9-8-10-12-16/h8-12,17H,1,13-14H2,2-7H3,(H,22,24)/t17-/m0/s1
InChIKeyMGWLVWGHLUCNCU-KRWDZBQOSA-N
MW425.55 g/mol
LogP3.39
Rot. Bonds7

About tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate

tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate (PubChem CID 10812313) has the molecular formula C21H31NO6S and a molecular weight of 425.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate
PubChem CID10812313
Molecular FormulaC21H31NO6S
Molecular Weight425.55 g/mol
Exact Mass425.19
IUPAC Nametert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate
SMILESC=C(COC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C21H31NO6S/c1-15(29(25,26)21(5,6)7)14-27-19(24)22-17(18(23)28-20(2,3)4)13-16-11-9-8-10-12-16/h8-12,17H,1,13-14H2,2-7H3,(H,22,24)/t17-/m0/s1
InChIKeyMGWLVWGHLUCNCU-KRWDZBQOSA-N
XLogP3.39
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate (CID 10812313) is tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate is C=C(COC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)S(=O)(=O)C(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is MGWLVWGHLUCNCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31NO6S/c1-15(29(25,26)21(5,6)7)14-27-19(24)22-17(18(23)28-20(2,3)4)13-16-11-9-8-10-12-16/h8-12,17H,1,13-14H2,2-7H3,(H,22,24)/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate?
tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 425.55 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2-tert-butylsulfonylprop-2-enoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 10812313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).