2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid

C26H30ClN3O6 — CID 20770883

IUPAC2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid
SMILESCC(C)COC(=O)N(CC(=O)O)C(C)c1ccc(OCCc2noc(Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C26H30ClN3O6/c1-17(2)16-35-26(33)30(15-25(31)32)18(3)20-6-10-22(11-7-20)34-13-12-23-28-24(36-29-23)14-19-4-8-21(27)9-5-19/h4-11,17-18H,12-16H2,1-3H3,(H,31,32)
InChIKeyJXMNBTVLRVHBPG-UHFFFAOYSA-N
MW515.99 g/mol
LogP5.18
Rot. Bonds12

About 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid

2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid (PubChem CID 20770883) has the molecular formula C26H30ClN3O6 and a molecular weight of 515.99 g/mol. Its IUPAC name is 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid
PubChem CID20770883
Molecular FormulaC26H30ClN3O6
Molecular Weight515.99 g/mol
Exact Mass515.18
IUPAC Name2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid
SMILESCC(C)COC(=O)N(CC(=O)O)C(C)c1ccc(OCCc2noc(Cc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C26H30ClN3O6/c1-17(2)16-35-26(33)30(15-25(31)32)18(3)20-6-10-22(11-7-20)34-13-12-23-28-24(36-29-23)14-19-4-8-21(27)9-5-19/h4-11,17-18H,12-16H2,1-3H3,(H,31,32)
InChIKeyJXMNBTVLRVHBPG-UHFFFAOYSA-N
XLogP5.18
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.99
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid
CID 59996340
3-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]propanoic acid
CID 115079130
methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate
CID 20770936
2-[3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 94695032
2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
CID 59059073
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
4-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63345077
N-[[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62342165
3-(4-chlorophenoxy)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropan-1-amine
CID 52679477
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
[4-[[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]methanol
CID 110906702
2-[4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetic acid
CID 43243859

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid (CID 20770883) is 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid is CC(C)COC(=O)N(CC(=O)O)C(C)c1ccc(OCCc2noc(Cc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid?
The InChIKey is JXMNBTVLRVHBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O6/c1-17(2)16-35-26(33)30(15-25(31)32)18(3)20-6-10-22(11-7-20)34-13-12-23-28-24(36-29-23)14-19-4-8-21(27)9-5-19/h4-11,17-18H,12-16H2,1-3H3,(H,31,32).
What are the key properties of 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid?
2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid has a molecular weight of 515.99 g/mol, XLogP of 5.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 20770883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).