[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid

C23H39NO8S — CID 88753449

IUPAC[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(O)CN)cc1OC(=O)C(C)(C)CCC.CS(=O)(=O)O
InChIInChI=1S/C22H35NO5.CH4O3S/c1-7-11-21(3,4)19(25)27-17-10-9-15(16(24)14-23)13-18(17)28-20(26)22(5,6)12-8-2;1-5(2,3)4/h9-10,13,16,24H,7-8,11-12,14,23H2,1-6H3;1H3,(H,2,3,4)
InChIKeyFBMHNUYHMVOJRO-UHFFFAOYSA-N
MW489.63 g/mol
LogP3.65
Rot. Bonds10

About [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid

[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid (PubChem CID 88753449) has the molecular formula C23H39NO8S and a molecular weight of 489.63 g/mol. Its IUPAC name is [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid.

Molecular Properties

Compound Name[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid
PubChem CID88753449
Molecular FormulaC23H39NO8S
Molecular Weight489.63 g/mol
Exact Mass489.24
IUPAC Name[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid
SMILESCCCC(C)(C)C(=O)Oc1ccc(C(O)CN)cc1OC(=O)C(C)(C)CCC.CS(=O)(=O)O
InChIInChI=1S/C22H35NO5.CH4O3S/c1-7-11-21(3,4)19(25)27-17-10-9-15(16(24)14-23)13-18(17)28-20(26)22(5,6)12-8-2;1-5(2,3)4/h9-10,13,16,24H,7-8,11-12,14,23H2,1-6H3;1H3,(H,2,3,4)
InChIKeyFBMHNUYHMVOJRO-UHFFFAOYSA-N
XLogP3.65
TPSA153.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.63
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid?
The IUPAC name of [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid (CID 88753449) is [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid.
What is the SMILES notation for [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid?
The canonical SMILES for [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid is CCCC(C)(C)C(=O)Oc1ccc(C(O)CN)cc1OC(=O)C(C)(C)CCC.CS(=O)(=O)O.
What is the InChIKey of [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid?
The InChIKey is FBMHNUYHMVOJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5.CH4O3S/c1-7-11-21(3,4)19(25)27-17-10-9-15(16(24)14-23)13-18(17)28-20(26)22(5,6)12-8-2;1-5(2,3)4/h9-10,13,16,24H,7-8,11-12,14,23H2,1-6H3;1H3,(H,2,3,4).
What are the key properties of [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid?
[4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid has a molecular weight of 489.63 g/mol, XLogP of 3.65, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-1-hydroxyethyl)-2-(2,2-dimethylpentanoyloxy)phenyl] 2,2-dimethylpentanoate;methanesulfonic acid is sourced from PubChem (CID 88753449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).