ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate

C17H22F3NO6S — CID 54198770

IUPACethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO6S/c1-5-26-14(22)13(21-15(23)27-16(2,3)4)10-11-6-8-12(9-7-11)28(24,25)17(18,19)20/h6-9,13H,5,10H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyPNSXLENNCRBBOI-ZDUSSCGKSA-N
MW425.43 g/mol
LogP2.98
Rot. Bonds6

About ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 54198770) has the molecular formula C17H22F3NO6S and a molecular weight of 425.43 g/mol. Its IUPAC name is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID54198770
Molecular FormulaC17H22F3NO6S
Molecular Weight425.43 g/mol
Exact Mass425.11
IUPAC Nameethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H22F3NO6S/c1-5-26-14(22)13(21-15(23)27-16(2,3)4)10-11-6-8-12(9-7-11)28(24,25)17(18,19)20/h6-9,13H,5,10H2,1-4H3,(H,21,23)/t13-/m0/s1
InChIKeyPNSXLENNCRBBOI-ZDUSSCGKSA-N
XLogP2.98
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (CID 54198770) is ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is PNSXLENNCRBBOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F3NO6S/c1-5-26-14(22)13(21-15(23)27-16(2,3)4)10-11-6-8-12(9-7-11)28(24,25)17(18,19)20/h6-9,13H,5,10H2,1-4H3,(H,21,23)/t13-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 425.43 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 54198770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).