methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

C14H23F3N2O5 — CID 164680146

IUPACmethyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCOC(=O)C[C@@](C)(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3N2O5/c1-8(18-11(22)24-12(2,3)4)10(21)19-13(5,14(15,16)17)7-9(20)23-6/h8H,7H2,1-6H3,(H,18,22)(H,19,21)/t8-,13+/m0/s1
InChIKeyYMBRLRMPUAKEPH-ISVAXAHUSA-N
MW356.34 g/mol
LogP1.90
Rot. Bonds5

About methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 164680146) has the molecular formula C14H23F3N2O5 and a molecular weight of 356.34 g/mol. Its IUPAC name is methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
PubChem CID164680146
Molecular FormulaC14H23F3N2O5
Molecular Weight356.34 g/mol
Exact Mass356.16
IUPAC Namemethyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
SMILESCOC(=O)C[C@@](C)(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H23F3N2O5/c1-8(18-11(22)24-12(2,3)4)10(21)19-13(5,14(15,16)17)7-9(20)23-6/h8H,7H2,1-6H3,(H,18,22)(H,19,21)/t8-,13+/m0/s1
InChIKeyYMBRLRMPUAKEPH-ISVAXAHUSA-N
XLogP1.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The IUPAC name of methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (CID 164680146) is methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is COC(=O)C[C@@](C)(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
The InChIKey is YMBRLRMPUAKEPH-ISVAXAHUSA-N. The full InChI is InChI=1S/C14H23F3N2O5/c1-8(18-11(22)24-12(2,3)4)10(21)19-13(5,14(15,16)17)7-9(20)23-6/h8H,7H2,1-6H3,(H,18,22)(H,19,21)/t8-,13+/m0/s1.
What are the key properties of methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?
methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 356.34 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4,4,4-trifluoro-3-methyl-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 164680146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).