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

C26H31N3O6 — CID 59996340

IUPAC2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid
SMILESCC(C)COC(=O)N(CC(=O)O)[C@@H](C)c1ccc(OCCc2noc(Cc3ccccc3)n2)cc1
InChIInChI=1S/C26H31N3O6/c1-18(2)17-34-26(32)29(16-25(30)31)19(3)21-9-11-22(12-10-21)33-14-13-23-27-24(35-28-23)15-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyJHSPAGDDSOPXAI-IBGZPJMESA-N
MW481.55 g/mol
LogP4.52
Rot. Bonds12

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

2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid (PubChem CID 59996340) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid
PubChem CID59996340
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid
SMILESCC(C)COC(=O)N(CC(=O)O)[C@@H](C)c1ccc(OCCc2noc(Cc3ccccc3)n2)cc1
InChIInChI=1S/C26H31N3O6/c1-18(2)17-34-26(32)29(16-25(30)31)19(3)21-9-11-22(12-10-21)33-14-13-23-27-24(35-28-23)15-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3,(H,30,31)/t19-/m0/s1
InChIKeyJHSPAGDDSOPXAI-IBGZPJMESA-N
XLogP4.52
TPSA114.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[1-[4-[2-[5-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetic acid
CID 20770883
methyl 2-[1-[4-(2-bromoethoxy)phenyl]ethyl-(2-methylpropoxycarbonyl)amino]acetate
CID 20770936
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-[3-[2-(4-fluorophenoxy)ethyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 94695032
2-[(4-methoxyphenoxy)carbonyl-[(1R)-1-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid;5-methyl-2-phenyl-4-propyl-1,3-thiazole
CID 158731276
methyl (2S)-3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]-2-methylpropanoate
CID 94178799
1-(5-benzyl-1,2,4-oxadiazol-3-yl)propan-2-ol
CID 115078804
2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115079127
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
benzyl N-[6-amino-1-oxo-1-[5-[[4-(2-phenylethoxy)phenyl]methyl]-1,2,4-oxadiazol-3-yl]hexan-2-yl]carbamate
CID 11613592
2-methyl-4-[3-(2-phenoxyethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62049822
4-[[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 63845067

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid (CID 59996340) is 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid is CC(C)COC(=O)N(CC(=O)O)[C@@H](C)c1ccc(OCCc2noc(Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid?
The InChIKey is JHSPAGDDSOPXAI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31N3O6/c1-18(2)17-34-26(32)29(16-25(30)31)19(3)21-9-11-22(12-10-21)33-14-13-23-27-24(35-28-23)15-20-7-5-4-6-8-20/h4-12,18-19H,13-17H2,1-3H3,(H,30,31)/t19-/m0/s1.
What are the key properties of 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid?
2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid has a molecular weight of 481.55 g/mol, XLogP of 4.52, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[4-[2-(5-benzyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]ethyl]-(2-methylpropoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 59996340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).