(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate

C21H21N3O4 — CID 2487892

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H21N3O4/c1-14(2)18(22-19(25)15-9-5-3-6-10-15)21(26)27-13-17-23-24-20(28-17)16-11-7-4-8-12-16/h3-12,14,18H,13H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyVUVAXZCUXRCJDY-SFHVURJKSA-N
MW379.42 g/mol
LogP3.23
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2487892) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate
PubChem CID2487892
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1
InChIInChI=1S/C21H21N3O4/c1-14(2)18(22-19(25)15-9-5-3-6-10-15)21(26)27-13-17-23-24-20(28-17)16-11-7-4-8-12-16/h3-12,14,18H,13H2,1-2H3,(H,22,25)/t18-/m0/s1
InChIKeyVUVAXZCUXRCJDY-SFHVURJKSA-N
XLogP3.23
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-3-methyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate
CID 10164962
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl benzoate
CID 5178828
(1r)-2-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propyl(1S)-1-(oxo{[(1r)-1-phenylethyl]amino}acetyl)pentylcarbamate
CID 10164961
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2999691
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 5237219
N-(1-phenylethyl)-3-(5-phenyl-1,3,4-oxadiazol-2-yl)propanamide
CID 16192092
oxalic acid;N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 16196763
[2-Oxo-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]ethyl] 2-[(2-fluorobenzoyl)amino]acetate
CID 24686214
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-methylbenzoyl)amino]acetate
CID 24687363
(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl 5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 25163806
benzyl N-[(1S)-2-phenyl-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]carbamate
CID 118722858
(r)-2-amino-N-((5-phenyl-1,3,4-oxadiazol-2-yl)methyl)propanamide
CID 132279660

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate (CID 2487892) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCc1nnc(-c2ccccc2)o1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is VUVAXZCUXRCJDY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(2)18(22-19(25)15-9-5-3-6-10-15)21(26)27-13-17-23-24-20(28-17)16-11-7-4-8-12-16/h3-12,14,18H,13H2,1-2H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 379.42 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2487892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).