ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate

C24H28N4O4 — CID 95064664

IUPACethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)N(C)CCc1noc(-c2ccc(C)cc2)n1)c1ccccc1
InChIInChI=1S/C24H28N4O4/c1-4-31-22(29)16-20(18-8-6-5-7-9-18)25-24(30)28(3)15-14-21-26-23(32-27-21)19-12-10-17(2)11-13-19/h5-13,20H,4,14-16H2,1-3H3,(H,25,30)/t20-/m0/s1
InChIKeyFJJSWUBJCHRVRU-FQEVSTJZSA-N
MW436.51 g/mol
LogP3.92
Rot. Bonds9

About ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate

ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate (PubChem CID 95064664) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate
PubChem CID95064664
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)N(C)CCc1noc(-c2ccc(C)cc2)n1)c1ccccc1
InChIInChI=1S/C24H28N4O4/c1-4-31-22(29)16-20(18-8-6-5-7-9-18)25-24(30)28(3)15-14-21-26-23(32-27-21)19-12-10-17(2)11-13-19/h5-13,20H,4,14-16H2,1-3H3,(H,25,30)/t20-/m0/s1
InChIKeyFJJSWUBJCHRVRU-FQEVSTJZSA-N
XLogP3.92
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055634
N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenoxyacetamide
CID 53055635
1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2-methylpropyl)urea
CID 53055195
N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-phenoxypropanamide
CID 53055639
ethyl 2-[[methyl-[2-[5-[4-(pyrrolidine-1-carbonyl)phenyl]-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]propanoate
CID 50828434
1-[2-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1-methyl-3-phenylurea
CID 53055270
2-chloro-N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055628
N-[(2S)-butan-2-yl]-4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 92895742
N,3-dimethyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]benzamide
CID 53055616
2-cyclopentyl-N-methyl-N-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]acetamide
CID 53055620
4-[3-[2-[methyl-[(2-methylphenyl)carbamoyl]amino]ethyl]-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 50826869
N-[(2-ethoxyphenyl)methyl]-4-[3-[2-[methyl(phenylcarbamoyl)amino]ethyl]-1,2,4-oxadiazol-5-yl]benzamide
CID 50826853

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate (CID 95064664) is ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)N(C)CCc1noc(-c2ccc(C)cc2)n1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate?
The InChIKey is FJJSWUBJCHRVRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-4-31-22(29)16-20(18-8-6-5-7-9-18)25-24(30)28(3)15-14-21-26-23(32-27-21)19-12-10-17(2)11-13-19/h5-13,20H,4,14-16H2,1-3H3,(H,25,30)/t20-/m0/s1.
What are the key properties of ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate?
ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate has a molecular weight of 436.51 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[methyl-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]carbamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 95064664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).