[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate

C13H19NO5S — CID 138492097

IUPAC[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](N)[C@H](O)c1ccc(OC2CC2)cc1
InChIInChI=1S/C13H19NO5S/c1-20(16,17)18-8-12(14)13(15)9-2-4-10(5-3-9)19-11-6-7-11/h2-5,11-13,15H,6-8,14H2,1H3/t12-,13-/m1/s1
InChIKeyMIRZXIVEOJTHLM-CHWSQXEVSA-N
MW301.36 g/mol
LogP0.56
Rot. Bonds7

About [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate

[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate (PubChem CID 138492097) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate.

Molecular Properties

Compound Name[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate
PubChem CID138492097
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate
SMILESCS(=O)(=O)OC[C@@H](N)[C@H](O)c1ccc(OC2CC2)cc1
InChIInChI=1S/C13H19NO5S/c1-20(16,17)18-8-12(14)13(15)9-2-4-10(5-3-9)19-11-6-7-11/h2-5,11-13,15H,6-8,14H2,1H3/t12-,13-/m1/s1
InChIKeyMIRZXIVEOJTHLM-CHWSQXEVSA-N
XLogP0.56
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclopropyloxyphenyl)-2-methoxy-3,3-dimethylbutan-1-ol
CID 114519159
1-(4-cyclopropyloxyphenyl)propan-1-ol
CID 114518583
1-(4-cyclopropyloxyphenyl)-2-ethoxyethanol
CID 114519068
1-(4-cyclopropyloxyphenyl)-2-methylpropan-1-amine
CID 114519212
(4-cyclopropyloxyphenyl)-(4-ethoxyphenyl)methanol
CID 114518502
1-(4-cyclopropyloxyphenyl)-2-methylsulfanylethanol
CID 114519028
1-(4-cyclopentyloxyphenyl)ethanamine;hydrochloride
CID 155890234
2-(tert-butylamino)-1-(4-cyclopropyloxyphenyl)ethanol
CID 114520400
1-(4-cyclopropyloxyphenyl)-2-propoxyethanol
CID 114519020
(3R)-3-amino-3-(4-cyclopentyloxyphenyl)propanoic acid
CID 1382002
(1S)-1-[4-(4-methylcyclohexyl)oxyphenyl]propan-1-amine
CID 78999289
1-(4-cyclopropyloxyphenyl)-2-ethoxy-2-methylbutan-1-ol
CID 114519162

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate?
The IUPAC name of [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate (CID 138492097) is [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate.
What is the SMILES notation for [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate?
The canonical SMILES for [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate is CS(=O)(=O)OC[C@@H](N)[C@H](O)c1ccc(OC2CC2)cc1.
What is the InChIKey of [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate?
The InChIKey is MIRZXIVEOJTHLM-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-20(16,17)18-8-12(14)13(15)9-2-4-10(5-3-9)19-11-6-7-11/h2-5,11-13,15H,6-8,14H2,1H3/t12-,13-/m1/s1.
What are the key properties of [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate?
[(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate has a molecular weight of 301.36 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2-amino-3-(4-cyclopropyloxyphenyl)-3-hydroxypropyl] methanesulfonate is sourced from PubChem (CID 138492097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).