(2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid

C25H23N3O4 — CID 175433945

IUPAC(2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nnc(OC[C@H](NCc2ccccc2)C(=O)O)o1
InChIInChI=1S/C25H23N3O4/c1-17-20(19-11-6-3-7-12-19)13-8-14-21(17)23-27-28-25(32-23)31-16-22(24(29)30)26-15-18-9-4-2-5-10-18/h2-14,22,26H,15-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyXMUNUBDGTLHLID-QFIPXVFZSA-N
MW429.48 g/mol
LogP4.33
Rot. Bonds9

About (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid

(2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid (PubChem CID 175433945) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid
PubChem CID175433945
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name(2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid
SMILESCc1c(-c2ccccc2)cccc1-c1nnc(OC[C@H](NCc2ccccc2)C(=O)O)o1
InChIInChI=1S/C25H23N3O4/c1-17-20(19-11-6-3-7-12-19)13-8-14-21(17)23-27-28-25(32-23)31-16-22(24(29)30)26-15-18-9-4-2-5-10-18/h2-14,22,26H,15-16H2,1H3,(H,29,30)/t22-/m0/s1
InChIKeyXMUNUBDGTLHLID-QFIPXVFZSA-N
XLogP4.33
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid (CID 175433945) is (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid is Cc1c(-c2ccccc2)cccc1-c1nnc(OC[C@H](NCc2ccccc2)C(=O)O)o1.
What is the InChIKey of (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid?
The InChIKey is XMUNUBDGTLHLID-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17-20(19-11-6-3-7-12-19)13-8-14-21(17)23-27-28-25(32-23)31-16-22(24(29)30)26-15-18-9-4-2-5-10-18/h2-14,22,26H,15-16H2,1H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid?
(2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid has a molecular weight of 429.48 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-[[5-(2-methyl-3-phenylphenyl)-1,3,4-oxadiazol-2-yl]oxy]propanoic acid is sourced from PubChem (CID 175433945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).