methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

C12H19F3N2O5 — CID 178143378

IUPACmethyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2O5/c1-6(16-10(20)22-11(2,3)4)8(18)17-7(9(19)21-5)12(13,14)15/h6-7H,1-5H3,(H,16,20)(H,17,18)/t6-,7?/m0/s1
InChIKeyXDMFVTDELLWPOA-PKPIPKONSA-N
MW328.29 g/mol
LogP1.12
Rot. Bonds4

About methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate

methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (PubChem CID 178143378) has the molecular formula C12H19F3N2O5 and a molecular weight of 328.29 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
PubChem CID178143378
Molecular FormulaC12H19F3N2O5
Molecular Weight328.29 g/mol
Exact Mass328.12
IUPAC Namemethyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
SMILESCOC(=O)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H19F3N2O5/c1-6(16-10(20)22-11(2,3)4)8(18)17-7(9(19)21-5)12(13,14)15/h6-7H,1-5H3,(H,16,20)(H,17,18)/t6-,7?/m0/s1
InChIKeyXDMFVTDELLWPOA-PKPIPKONSA-N
XLogP1.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate (CID 178143378) is methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is COC(=O)C(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
The InChIKey is XDMFVTDELLWPOA-PKPIPKONSA-N. The full InChI is InChI=1S/C12H19F3N2O5/c1-6(16-10(20)22-11(2,3)4)8(18)17-7(9(19)21-5)12(13,14)15/h6-7H,1-5H3,(H,16,20)(H,17,18)/t6-,7?/m0/s1.
What are the key properties of methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate?
methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate has a molecular weight of 328.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 178143378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).