3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid

C22H26N4O5S — CID 58990070

IUPAC3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid
SMILESCCCN(c1cc(C(=O)O)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O
InChIInChI=1S/C22H26N4O5S/c1-4-10-26(32(3,29)30)18-12-16(11-17(13-18)20(27)28)19-24-25-21(31-19)22(2,23)14-15-8-6-5-7-9-15/h5-9,11-13H,4,10,14,23H2,1-3H3,(H,27,28)/t22-/m1/s1
InChIKeyPUAOBIUNSVTZBB-JOCHJYFZSA-N
MW458.54 g/mol
LogP3.03
Rot. Bonds9

About 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid

3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid (PubChem CID 58990070) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid
PubChem CID58990070
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid
SMILESCCCN(c1cc(C(=O)O)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O
InChIInChI=1S/C22H26N4O5S/c1-4-10-26(32(3,29)30)18-12-16(11-17(13-18)20(27)28)19-24-25-21(31-19)22(2,23)14-15-8-6-5-7-9-15/h5-9,11-13H,4,10,14,23H2,1-3H3,(H,27,28)/t22-/m1/s1
InChIKeyPUAOBIUNSVTZBB-JOCHJYFZSA-N
XLogP3.03
TPSA139.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
The IUPAC name of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid (CID 58990070) is 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid.
What is the SMILES notation for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
The canonical SMILES for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid is CCCN(c1cc(C(=O)O)cc(-c2nnc([C@](C)(N)Cc3ccccc3)o2)c1)S(C)(=O)=O.
What is the InChIKey of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
The InChIKey is PUAOBIUNSVTZBB-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-4-10-26(32(3,29)30)18-12-16(11-17(13-18)20(27)28)19-24-25-21(31-19)22(2,23)14-15-8-6-5-7-9-15/h5-9,11-13H,4,10,14,23H2,1-3H3,(H,27,28)/t22-/m1/s1.
What are the key properties of 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid?
3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-[methylsulfonyl(propyl)amino]benzoic acid is sourced from PubChem (CID 58990070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).