2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid

C15H18F3NO4S — CID 22735327

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H18F3NO4S/c1-8(12(20)21)24-11-7-9(15(16,17)18)5-6-10(11)19-13(22)23-14(2,3)4/h5-8H,1-4H3,(H,19,22)(H,20,21)
InChIKeyXDCWFQFTAKXFRL-UHFFFAOYSA-N
MW365.37 g/mol
LogP4.62
Rot. Bonds4

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid (PubChem CID 22735327) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
PubChem CID22735327
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C15H18F3NO4S/c1-8(12(20)21)24-11-7-9(15(16,17)18)5-6-10(11)19-13(22)23-14(2,3)4/h5-8H,1-4H3,(H,19,22)(H,20,21)
InChIKeyXDCWFQFTAKXFRL-UHFFFAOYSA-N
XLogP4.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 17886665
4-[2-(9-Butylsulfinylnonanoylamino)-5-(fluoromethyl)phenyl]sulfanylbutanoic acid
CID 18795711
Methyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoate
CID 22620694
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]acetic acid
CID 22620723
2-[[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 22620735
Tert-butyl 8-trifluoromethyl-[1,5]benzothiazepine-5-carboxylate
CID 22620741
methyl (E)-3-(dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoate
CID 22735352
[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanyl acetate
CID 57133910
(2R)-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]methylsulfanyl]propanoic acid
CID 57213127
3-(Dimethylamino)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylprop-2-enoic acid
CID 57296735
(2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 69886390
(2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 69886391

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid (CID 22735327) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid is CC(Sc1cc(C(F)(F)F)ccc1NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is XDCWFQFTAKXFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-8(12(20)21)24-11-7-9(15(16,17)18)5-6-10(11)19-13(22)23-14(2,3)4/h5-8H,1-4H3,(H,19,22)(H,20,21).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 365.37 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 22735327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).