2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid

C27H29N3O6S — CID 58694878

IUPAC2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3n2S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C27H29N3O6S/c1-20(26(31)32)36-23-13-8-10-21(18-23)19-29(16-9-17-35-22-11-4-3-5-12-22)27-28-24-14-6-7-15-25(24)30(27)37(2,33)34/h3-8,10-15,18,20H,9,16-17,19H2,1-2H3,(H,31,32)
InChIKeyCCJYNKORQWUKFN-UHFFFAOYSA-N
MW523.61 g/mol
LogP4.17
Rot. Bonds12

About 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid

2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid (PubChem CID 58694878) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
PubChem CID58694878
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid
SMILESCC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3n2S(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C27H29N3O6S/c1-20(26(31)32)36-23-13-8-10-21(18-23)19-29(16-9-17-35-22-11-4-3-5-12-22)27-28-24-14-6-7-15-25(24)30(27)37(2,33)34/h3-8,10-15,18,20H,9,16-17,19H2,1-2H3,(H,31,32)
InChIKeyCCJYNKORQWUKFN-UHFFFAOYSA-N
XLogP4.17
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[1H-benzimidazol-2-yl-[3-(4-methylphenoxy)propyl]amino]methyl]phenoxy]propanoic acid
CID 58694838
2-[3-[[1,3-benzoxazol-2-yl(3-phenylpropyl)amino]methyl]phenoxy]propanoic acid
CID 11743418
2-[3-[[1,3-benzoxazol-2-yl-[3-[3-(dimethylamino)phenoxy]propyl]amino]methyl]phenoxy]propanoic acid
CID 21054993
2-[3-[[1,3-benzothiazol-2-yl(3-phenoxypropyl)amino]methyl]phenoxy]butanoic acid
CID 58694897
(2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]butanoic acid
CID 11526038
(2R)-2-[3-(3-methylsulfonyloxypropyl)phenoxy]propanoic acid
CID 87488117
(2S)-2-[[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]methyl]butanoic acid
CID 154974932
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
(1-ethylbenzimidazol-2-yl)-(2-phenoxyethyl)sulfamic acid
CID 141099013
2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-N-oxobutanamide
CID 143013998
2-[3-[[1,3-benzothiazol-2-yl-[2-(4-fluorophenoxy)ethyl]amino]methyl]phenoxy]butanoic acid
CID 58694900
ethyl (2R)-2-[3-[[1,3-benzoxazol-2-yl-[3-(4-methoxyphenoxy)propyl]amino]methyl]phenoxy]-4-iodobutanoate
CID 24862305

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid (CID 58694878) is 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid is CC(Oc1cccc(CN(CCCOc2ccccc2)c2nc3ccccc3n2S(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
The InChIKey is CCJYNKORQWUKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-20(26(31)32)36-23-13-8-10-21(18-23)19-29(16-9-17-35-22-11-4-3-5-12-22)27-28-24-14-6-7-15-25(24)30(27)37(2,33)34/h3-8,10-15,18,20H,9,16-17,19H2,1-2H3,(H,31,32).
What are the key properties of 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid?
2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid has a molecular weight of 523.61 g/mol, XLogP of 4.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-methylsulfonylbenzimidazol-2-yl)-(3-phenoxypropyl)amino]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 58694878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).