3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid

C17H23NO5 — CID 91776870

IUPAC3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC(=O)[C@H](O)C2CCCCC2)c1
InChIInChI=1S/C17H23NO5/c19-15(12-5-2-1-3-6-12)16(20)18-9-10-23-14-8-4-7-13(11-14)17(21)22/h4,7-8,11-12,15,19H,1-3,5-6,9-10H2,(H,18,20)(H,21,22)/t15-/m1/s1
InChIKeySALCWIOXXPNYMF-OAHLLOKOSA-N
MW321.37 g/mol
LogP1.82
Rot. Bonds7

About 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid

3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid (PubChem CID 91776870) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
PubChem CID91776870
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNC(=O)[C@H](O)C2CCCCC2)c1
InChIInChI=1S/C17H23NO5/c19-15(12-5-2-1-3-6-12)16(20)18-9-10-23-14-8-4-7-13(11-14)17(21)22/h4,7-8,11-12,15,19H,1-3,5-6,9-10H2,(H,18,20)(H,21,22)/t15-/m1/s1
InChIKeySALCWIOXXPNYMF-OAHLLOKOSA-N
XLogP1.82
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 103259942
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CID 124755901
3-[2-[(4-methylcyclohexyl)amino]ethoxy]benzoic acid
CID 103233999
3-[2-[(2-hydroxycyclohexyl)amino]ethoxy]benzoic acid
CID 103249841
N-cyclohexyl-3-propoxybenzamide
CID 4960053
3-[2-[(2,6-dimethylpiperidin-1-yl)amino]ethoxy]benzoic acid
CID 103261089
3-[2-[[(2R)-2-ethylsulfanylpropanoyl]amino]ethoxy]benzoic acid
CID 125178578
3-[2-(2-ethylsulfanylpropanoylamino)ethoxy]benzoic acid
CID 118795726
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-[2-[[(3R)-thian-3-yl]amino]ethoxy]benzoic acid
CID 124681406
3-[2-[(3-hydroxycyclobutyl)amino]ethoxy]benzoic acid
CID 103255893
3-(2-cyclohexylsulfanylethoxy)benzoic acid
CID 60874387

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid (CID 91776870) is 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCNC(=O)[C@H](O)C2CCCCC2)c1.
What is the InChIKey of 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid?
The InChIKey is SALCWIOXXPNYMF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H23NO5/c19-15(12-5-2-1-3-6-12)16(20)18-9-10-23-14-8-4-7-13(11-14)17(21)22/h4,7-8,11-12,15,19H,1-3,5-6,9-10H2,(H,18,20)(H,21,22)/t15-/m1/s1.
What are the key properties of 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid?
3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid has a molecular weight of 321.37 g/mol, XLogP of 1.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(2R)-2-cyclohexyl-2-hydroxyacetyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 91776870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).