methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate

C9H13F3N2O5 — CID 164673424

IUPACmethyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3N2O5/c1-5(7(16)18-2)14-6(15)3-13-8(17)19-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,17)(H,14,15)/t5-/m0/s1
InChIKeyKORQYJQWLVKWGB-YFKPBYRVSA-N
MW286.21 g/mol
LogP-0.05
Rot. Bonds5

About methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate

methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate (PubChem CID 164673424) has the molecular formula C9H13F3N2O5 and a molecular weight of 286.21 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate
PubChem CID164673424
Molecular FormulaC9H13F3N2O5
Molecular Weight286.21 g/mol
Exact Mass286.08
IUPAC Namemethyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CNC(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3N2O5/c1-5(7(16)18-2)14-6(15)3-13-8(17)19-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,17)(H,14,15)/t5-/m0/s1
InChIKeyKORQYJQWLVKWGB-YFKPBYRVSA-N
XLogP-0.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate (CID 164673424) is methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CNC(=O)OCC(F)(F)F.
What is the InChIKey of methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate?
The InChIKey is KORQYJQWLVKWGB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13F3N2O5/c1-5(7(16)18-2)14-6(15)3-13-8(17)19-4-9(10,11)12/h5H,3-4H2,1-2H3,(H,13,17)(H,14,15)/t5-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate?
methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate has a molecular weight of 286.21 g/mol, XLogP of -0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2,2,2-trifluoroethoxycarbonylamino)acetyl]amino]propanoate is sourced from PubChem (CID 164673424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).