2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid

C27H31NO6S — CID 91547279

IUPAC2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCc2cccc(OS(C)(=O)=O)c2)c1
InChIInChI=1S/C27H31NO6S/c1-3-26(27(29)30)28(19-22-9-5-4-6-10-22)20-23-12-8-13-24(18-23)33-16-15-21-11-7-14-25(17-21)34-35(2,31)32/h4-14,17-18,26H,3,15-16,19-20H2,1-2H3,(H,29,30)
InChIKeyOYUJSNFUFUIVCT-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.51
Rot. Bonds13

About 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid

2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid (PubChem CID 91547279) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid
PubChem CID91547279
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Name2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCc2cccc(OS(C)(=O)=O)c2)c1
InChIInChI=1S/C27H31NO6S/c1-3-26(27(29)30)28(19-22-9-5-4-6-10-22)20-23-12-8-13-24(18-23)33-16-15-21-11-7-14-25(17-21)34-35(2,31)32/h4-14,17-18,26H,3,15-16,19-20H2,1-2H3,(H,29,30)
InChIKeyOYUJSNFUFUIVCT-UHFFFAOYSA-N
XLogP4.51
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-[benzyl-[[3-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]methyl]amino]butanoic acid
CID 11396976
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
[3-[[butanoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775474
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[3-[[[(2S)-butan-2-yl]-(2-phenylmethoxyacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127157
[3-[[butanoyl(butan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 42775495
[3-[[[(2S)-butan-2-yl]-[(2R)-2-chloropropanoyl]amino]methyl]phenyl] methanesulfonate
CID 7127163
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
[3-[[butan-2-yl-[(2-ethylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 42775600
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid?
The IUPAC name of 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid (CID 91547279) is 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid.
What is the SMILES notation for 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid?
The canonical SMILES for 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid is CCC(C(=O)O)N(Cc1ccccc1)Cc1cccc(OCCc2cccc(OS(C)(=O)=O)c2)c1.
What is the InChIKey of 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid?
The InChIKey is OYUJSNFUFUIVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-3-26(27(29)30)28(19-22-9-5-4-6-10-22)20-23-12-8-13-24(18-23)33-16-15-21-11-7-14-25(17-21)34-35(2,31)32/h4-14,17-18,26H,3,15-16,19-20H2,1-2H3,(H,29,30).
What are the key properties of 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid?
2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid has a molecular weight of 497.61 g/mol, XLogP of 4.51, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[[3-[2-(3-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]amino]butanoic acid is sourced from PubChem (CID 91547279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).