(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C22H23N3O4 — CID 2107156

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)cc1
InChIInChI=1S/C22H23N3O4/c1-14(2)19(23-20(26)16-11-9-15(3)10-12-16)22(27)28-13-18-24-25-21(29-18)17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyBUWRVHNOVUUTCN-IBGZPJMESA-N
MW393.44 g/mol
LogP3.54
Rot. Bonds7

About (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 2107156) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID2107156
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)cc1
InChIInChI=1S/C22H23N3O4/c1-14(2)19(23-20(26)16-11-9-15(3)10-12-16)22(27)28-13-18-24-25-21(29-18)17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,23,26)/t19-/m0/s1
InChIKeyBUWRVHNOVUUTCN-IBGZPJMESA-N
XLogP3.54
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate with MolForge

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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
(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 (2S)-2-benzamido-3-methylbutanoate
CID 2487892
(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
oxalic acid;N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 16196763
ethyl N-[3-(5-biphenyl-4-yl-1,3,4-oxadiazol-2-yl)propanoyl]-N-methylglycinate
CID 23723750
Methyl 4-{[3-(5-biphenyl-4-yl-1,3,4-oxadiazol-2-yl)propanoyl]amino}butanoate
CID 23724061
(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)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 2107156) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)N[C@H](C(=O)OCc2nnc(-c3ccccc3)o2)C(C)C)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is BUWRVHNOVUUTCN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14(2)19(23-20(26)16-11-9-15(3)10-12-16)22(27)28-13-18-24-25-21(29-18)17-7-5-4-6-8-17/h4-12,14,19H,13H2,1-3H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 393.44 g/mol, XLogP of 3.54, 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)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 2107156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).