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

C16H20F3NO6S — CID 54475166

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO6S/c1-15(2,3)26-14(22)20-12(13(21)25-4)9-10-5-7-11(8-6-10)27(23,24)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyXLAVVQJZJFYEJP-LBPRGKRZSA-N
MW411.40 g/mol
LogP2.59
Rot. Bonds5

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

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (PubChem CID 54475166) has the molecular formula C16H20F3NO6S and a molecular weight of 411.40 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
PubChem CID54475166
Molecular FormulaC16H20F3NO6S
Molecular Weight411.40 g/mol
Exact Mass411.10
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO6S/c1-15(2,3)26-14(22)20-12(13(21)25-4)9-10-5-7-11(8-6-10)27(23,24)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,20,22)/t12-/m0/s1
InChIKeyXLAVVQJZJFYEJP-LBPRGKRZSA-N
XLogP2.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate (CID 54475166) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(S(=O)(=O)C(F)(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
The InChIKey is XLAVVQJZJFYEJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20F3NO6S/c1-15(2,3)26-14(22)20-12(13(21)25-4)9-10-5-7-11(8-6-10)27(23,24)16(17,18)19/h5-8,12H,9H2,1-4H3,(H,20,22)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate has a molecular weight of 411.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate is sourced from PubChem (CID 54475166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).