dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate

C17H20F3NO6 — CID 46919208

IUPACdimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(=O)OC
InChIInChI=1S/C17H20F3NO6/c1-25-13(22)10-9-12(14(23)26-2)21-15(24)16(27-3,17(18,19)20)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,21,24)/t12-,16+/m0/s1
InChIKeyDCWMKGHRXXWGKG-BLLLJJGKSA-N
MW391.34 g/mol
LogP1.70
Rot. Bonds8

About dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate

dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate (PubChem CID 46919208) has the molecular formula C17H20F3NO6 and a molecular weight of 391.34 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate
PubChem CID46919208
Molecular FormulaC17H20F3NO6
Molecular Weight391.34 g/mol
Exact Mass391.12
IUPAC Namedimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(=O)OC
InChIInChI=1S/C17H20F3NO6/c1-25-13(22)10-9-12(14(23)26-2)21-15(24)16(27-3,17(18,19)20)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,21,24)/t12-,16+/m0/s1
InChIKeyDCWMKGHRXXWGKG-BLLLJJGKSA-N
XLogP1.70
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate (CID 46919208) is dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate?
The InChIKey is DCWMKGHRXXWGKG-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H20F3NO6/c1-25-13(22)10-9-12(14(23)26-2)21-15(24)16(27-3,17(18,19)20)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,21,24)/t12-,16+/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate?
dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate has a molecular weight of 391.34 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanedioate is sourced from PubChem (CID 46919208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).