2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane

C24H38N2O12S2 — CID 91032143

IUPAC2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane
SMILESNCCOS(=O)(=O)O.O=S(=O)(O)OCCNC[C@@H](O)COCc1ccccc1.c1ccc(COC[C@H]2CO2)cc1
InChIInChI=1S/C12H19NO6S.C10H12O2.C2H7NO4S/c14-12(8-13-6-7-19-20(15,16)17)10-18-9-11-4-2-1-3-5-11;1-2-4-9(5-3-1)6-11-7-10-8-12-10;3-1-2-7-8(4,5)6/h1-5,12-14H,6-10H2,(H,15,16,17);1-5,10H,6-8H2;1-3H2,(H,4,5,6)/t12-;10-;/m10./s1
InChIKeyYIZIFUGXTMIZEG-SNUNQQQPSA-N
MW610.70 g/mol
LogP0.34
Rot. Bonds17

About 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane

2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane (PubChem CID 91032143) has the molecular formula C24H38N2O12S2 and a molecular weight of 610.70 g/mol. Its IUPAC name is 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane.

Molecular Properties

Compound Name2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane
PubChem CID91032143
Molecular FormulaC24H38N2O12S2
Molecular Weight610.70 g/mol
Exact Mass610.19
IUPAC Name2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane
SMILESNCCOS(=O)(=O)O.O=S(=O)(O)OCCNC[C@@H](O)COCc1ccccc1.c1ccc(COC[C@H]2CO2)cc1
InChIInChI=1S/C12H19NO6S.C10H12O2.C2H7NO4S/c14-12(8-13-6-7-19-20(15,16)17)10-18-9-11-4-2-1-3-5-11;1-2-4-9(5-3-1)6-11-7-10-8-12-10;3-1-2-7-8(4,5)6/h1-5,12-14H,6-10H2,(H,15,16,17);1-5,10H,6-8H2;1-3H2,(H,4,5,6)/t12-;10-;/m10./s1
InChIKeyYIZIFUGXTMIZEG-SNUNQQQPSA-N
XLogP0.34
TPSA216.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.70
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate
CID 59382834
1-(oxiran-2-ylmethoxy)-3-phenylmethoxypropan-2-ol
CID 162405278
2-[2-[(2-hydroxy-3-phenylmethoxypropyl)amino]ethoxy]acetamide
CID 106237845
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]propanamide
CID 54938672
(2R)-1-(2-chloroethylamino)-3-phenylmethoxypropan-2-ol
CID 171477760
1-(2-aminoethoxy)-3-phenylmethoxypropan-2-ol
CID 106939746
1-(2-cyclopropylpropylamino)-3-phenylmethoxypropan-2-ol
CID 115591857
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2,2-dimethylpropanamide
CID 106276229
(2R)-2-[[(2R)-1-phenylmethoxypropan-2-yl]oxymethyl]oxirane
CID 90410381
(2R)-1-phenylmethoxy-3-(prop-2-enylamino)propan-2-ol
CID 118006903

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane?
The IUPAC name of 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane (CID 91032143) is 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane.
What is the SMILES notation for 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane?
The canonical SMILES for 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane is NCCOS(=O)(=O)O.O=S(=O)(O)OCCNC[C@@H](O)COCc1ccccc1.c1ccc(COC[C@H]2CO2)cc1.
What is the InChIKey of 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane?
The InChIKey is YIZIFUGXTMIZEG-SNUNQQQPSA-N. The full InChI is InChI=1S/C12H19NO6S.C10H12O2.C2H7NO4S/c14-12(8-13-6-7-19-20(15,16)17)10-18-9-11-4-2-1-3-5-11;1-2-4-9(5-3-1)6-11-7-10-8-12-10;3-1-2-7-8(4,5)6/h1-5,12-14H,6-10H2,(H,15,16,17);1-5,10H,6-8H2;1-3H2,(H,4,5,6)/t12-;10-;/m10./s1.
What are the key properties of 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane?
2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane has a molecular weight of 610.70 g/mol, XLogP of 0.34, 17 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane is sourced from PubChem (CID 91032143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).