3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid

C23H28N4O5 — CID 143127289

IUPAC3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C1NN=C(c2cc(C(=O)O)cc(-c3ccccc3CN)c2)O1
InChIInChI=1S/C23H28N4O5/c1-13(25-22(30)32-23(2,3)4)19-26-27-20(31-19)16-9-15(10-17(11-16)21(28)29)18-8-6-5-7-14(18)12-24/h5-11,13,19,26H,12,24H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyXMWYBGFWLQURMM-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.03
Rot. Bonds6

About 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid

3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid (PubChem CID 143127289) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid
PubChem CID143127289
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid
SMILESCC(NC(=O)OC(C)(C)C)C1NN=C(c2cc(C(=O)O)cc(-c3ccccc3CN)c2)O1
InChIInChI=1S/C23H28N4O5/c1-13(25-22(30)32-23(2,3)4)19-26-27-20(31-19)16-9-15(10-17(11-16)21(28)29)18-8-6-5-7-14(18)12-24/h5-11,13,19,26H,12,24H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyXMWYBGFWLQURMM-UHFFFAOYSA-N
XLogP3.03
TPSA135.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid (CID 143127289) is 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid is CC(NC(=O)OC(C)(C)C)C1NN=C(c2cc(C(=O)O)cc(-c3ccccc3CN)c2)O1.
What is the InChIKey of 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid?
The InChIKey is XMWYBGFWLQURMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-13(25-22(30)32-23(2,3)4)19-26-27-20(31-19)16-9-15(10-17(11-16)21(28)29)18-8-6-5-7-14(18)12-24/h5-11,13,19,26H,12,24H2,1-4H3,(H,25,30)(H,28,29).
What are the key properties of 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid?
3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid has a molecular weight of 440.50 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)phenyl]-5-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2,3-dihydro-1,3,4-oxadiazol-5-yl]benzoic acid is sourced from PubChem (CID 143127289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).