(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid

C20H18ClN3O4 — CID 67413965

IUPAC(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C20H18ClN3O4/c21-16-9-5-4-8-15(16)19-23-17(28-24-19)12-22-20(27)14(11-18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,27)(H,25,26)/t14-/m1/s1
InChIKeyGIZLEDGEDFVEGY-CQSZACIVSA-N
MW399.83 g/mol
LogP3.34
Rot. Bonds8

About (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid

(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid (PubChem CID 67413965) has the molecular formula C20H18ClN3O4 and a molecular weight of 399.83 g/mol. Its IUPAC name is (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
PubChem CID67413965
Molecular FormulaC20H18ClN3O4
Molecular Weight399.83 g/mol
Exact Mass399.10
IUPAC Name(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2Cl)no1
InChIInChI=1S/C20H18ClN3O4/c21-16-9-5-4-8-15(16)19-23-17(28-24-19)12-22-20(27)14(11-18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,27)(H,25,26)/t14-/m1/s1
InChIKeyGIZLEDGEDFVEGY-CQSZACIVSA-N
XLogP3.34
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.83
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-thiadiazol-5-yl]methylamino]-4-oxobutanoic acid
CID 67415047
(2R)-2-amino-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 124500623
2-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]acetic acid
CID 43465937
(2R)-2-(2-chlorophenoxy)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 97267412
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 6492197
3-benzylsulfanyl-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propanamide
CID 50875133
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 100757938
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 132661146
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345476
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 4970836
(2S)-N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-methoxyphenoxy)butanamide
CID 97267545
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(2-fluorophenoxy)butanamide
CID 50874934

Frequently Asked Questions

What is the IUPAC name of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid (CID 67413965) is (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid is O=C(O)C[C@@H](Cc1ccccc1)C(=O)NCc1nc(-c2ccccc2Cl)no1.
What is the InChIKey of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is GIZLEDGEDFVEGY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H18ClN3O4/c21-16-9-5-4-8-15(16)19-23-17(28-24-19)12-22-20(27)14(11-18(25)26)10-13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,22,27)(H,25,26)/t14-/m1/s1.
What are the key properties of (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid?
(3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 399.83 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-benzyl-4-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67413965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).