tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate

C15H26N4O4 — CID 162409448

IUPACtert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)n1nncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O4/c1-10(12(20)22-14(2,3)4)19-11(9-17-18-19)8-16-13(21)23-15(5,6)7/h9-10H,8H2,1-7H3,(H,16,21)/t10-/m0/s1
InChIKeyMYMPZZDKCMDMPM-JTQLQIEISA-N
MW326.40 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate

tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate (PubChem CID 162409448) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate
PubChem CID162409448
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Nametert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate
SMILESC[C@@H](C(=O)OC(C)(C)C)n1nncc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N4O4/c1-10(12(20)22-14(2,3)4)19-11(9-17-18-19)8-16-13(21)23-15(5,6)7/h9-10H,8H2,1-7H3,(H,16,21)/t10-/m0/s1
InChIKeyMYMPZZDKCMDMPM-JTQLQIEISA-N
XLogP2.21
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
The IUPAC name of tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate (CID 162409448) is tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate is C[C@@H](C(=O)OC(C)(C)C)n1nncc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
The InChIKey is MYMPZZDKCMDMPM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H26N4O4/c1-10(12(20)22-14(2,3)4)19-11(9-17-18-19)8-16-13(21)23-15(5,6)7/h9-10H,8H2,1-7H3,(H,16,21)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate?
tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate has a molecular weight of 326.40 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]propanoate is sourced from PubChem (CID 162409448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).