2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate

C12H19NO6S — CID 59382834

IUPAC2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCNC[C@@H](O)COCc1ccccc1
InChIInChI=1S/C12H19NO6S/c14-12(8-13-6-7-19-20(15,16)17)10-18-9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,15,16,17)/t12-/m1/s1
InChIKeyDOBPGRSRZWXSIT-GFCCVEGCSA-N
MW305.35 g/mol
LogP-0.03
Rot. Bonds10

About 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate

2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate (PubChem CID 59382834) has the molecular formula C12H19NO6S and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate
PubChem CID59382834
Molecular FormulaC12H19NO6S
Molecular Weight305.35 g/mol
Exact Mass305.09
IUPAC Name2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate
SMILESO=S(=O)(O)OCCNC[C@@H](O)COCc1ccccc1
InChIInChI=1S/C12H19NO6S/c14-12(8-13-6-7-19-20(15,16)17)10-18-9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,15,16,17)/t12-/m1/s1
InChIKeyDOBPGRSRZWXSIT-GFCCVEGCSA-N
XLogP-0.03
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminoethyl hydrogen sulfate;2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate;(2R)-2-(phenylmethoxymethyl)oxirane
CID 91032143
(2S)-1-(2-phenylethylamino)-3-phenylmethoxypropan-2-ol
CID 93381144
2-[2-[(2-hydroxy-3-phenylmethoxypropyl)amino]ethoxy]acetamide
CID 106237845
(2R)-1-(2-chloroethylamino)-3-phenylmethoxypropan-2-ol
CID 171477760
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]propanamide
CID 54938672
(2S)-1-(benzylamino)-3-phenylmethoxypropan-2-ol
CID 10707267
(2R)-1-phenylmethoxy-3-(prop-2-enylamino)propan-2-ol
CID 118006903
1-(2,2-difluoroethylamino)-3-phenylmethoxypropan-2-ol
CID 115406795
1-phenylmethoxy-3-(2-thiophen-3-ylethylamino)propan-2-ol
CID 61473661
3-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2,2-dimethylpropanamide
CID 106276229
1-(2-cyclopropylpropylamino)-3-phenylmethoxypropan-2-ol
CID 115591857
(2R)-1-phenylmethoxy-3-(2-pyridin-2-ylethylamino)propan-2-ol
CID 140879411

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate?
The IUPAC name of 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate (CID 59382834) is 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate.
What is the SMILES notation for 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate?
The canonical SMILES for 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate is O=S(=O)(O)OCCNC[C@@H](O)COCc1ccccc1.
What is the InChIKey of 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate?
The InChIKey is DOBPGRSRZWXSIT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H19NO6S/c14-12(8-13-6-7-19-20(15,16)17)10-18-9-11-4-2-1-3-5-11/h1-5,12-14H,6-10H2,(H,15,16,17)/t12-/m1/s1.
What are the key properties of 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate?
2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate has a molecular weight of 305.35 g/mol, XLogP of -0.03, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-hydroxy-3-phenylmethoxypropyl]amino]ethyl hydrogen sulfate is sourced from PubChem (CID 59382834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).