3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid

C18H23F3N2O4S — CID 57210147

IUPAC3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid
SMILESCN(C)C=C(SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H23F3N2O4S/c1-17(2,3)27-16(26)22-13-7-6-12(18(19,20)21)8-11(13)10-28-14(15(24)25)9-23(4)5/h6-9H,10H2,1-5H3,(H,22,26)(H,24,25)
InChIKeyMNQQHBMROMITBV-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.77
Rot. Bonds6

About 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid

3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid (PubChem CID 57210147) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid
PubChem CID57210147
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Name3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid
SMILESCN(C)C=C(SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C18H23F3N2O4S/c1-17(2,3)27-16(26)22-13-7-6-12(18(19,20)21)8-11(13)10-28-14(15(24)25)9-23(4)5/h6-9H,10H2,1-5H3,(H,22,26)(H,24,25)
InChIKeyMNQQHBMROMITBV-UHFFFAOYSA-N
XLogP4.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid?
The IUPAC name of 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid (CID 57210147) is 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid.
What is the SMILES notation for 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid?
The canonical SMILES for 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid is CN(C)C=C(SCc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid?
The InChIKey is MNQQHBMROMITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c1-17(2,3)27-16(26)22-13-7-6-12(18(19,20)21)8-11(13)10-28-14(15(24)25)9-23(4)5/h6-9H,10H2,1-5H3,(H,22,26)(H,24,25).
What are the key properties of 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid?
3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid has a molecular weight of 420.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]prop-2-enoic acid is sourced from PubChem (CID 57210147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).