2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate

C14H22N2O7S — CID 139595490

IUPAC2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate
SMILESCC(COS(=O)(=O)O)NCC(O)COc1ccc(CC(N)=O)cc1
InChIInChI=1S/C14H22N2O7S/c1-10(8-23-24(19,20)21)16-7-12(17)9-22-13-4-2-11(3-5-13)6-14(15)18/h2-5,10,12,16-17H,6-9H2,1H3,(H2,15,18)(H,19,20,21)
InChIKeyIVFRXEVEFVEYIC-UHFFFAOYSA-N
MW362.40 g/mol
LogP-0.75
Rot. Bonds11

About 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate

2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate (PubChem CID 139595490) has the molecular formula C14H22N2O7S and a molecular weight of 362.40 g/mol. Its IUPAC name is 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate.

Molecular Properties

Compound Name2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate
PubChem CID139595490
Molecular FormulaC14H22N2O7S
Molecular Weight362.40 g/mol
Exact Mass362.11
IUPAC Name2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate
SMILESCC(COS(=O)(=O)O)NCC(O)COc1ccc(CC(N)=O)cc1
InChIInChI=1S/C14H22N2O7S/c1-10(8-23-24(19,20)21)16-7-12(17)9-22-13-4-2-11(3-5-13)6-14(15)18/h2-5,10,12,16-17H,6-9H2,1H3,(H2,15,18)(H,19,20,21)
InChIKeyIVFRXEVEFVEYIC-UHFFFAOYSA-N
XLogP-0.75
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-[di(propan-2-yl)amino]-2-hydroxypropoxy]phenyl]acetamide
CID 59432769
2-[4-(2,3-dihydroxypropoxy)phenyl]acetamide
CID 572441
ethyl 2-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetate
CID 93090283
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938620
1-(4-ethylphenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909876
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
(2R)-1-[[(2R)-1-[4-[(2R)-2-aminopropyl]phenyl]propan-2-yl]amino]-3-phenoxypropan-2-ol
CID 70462176
1-(1-methylsulfonylpropan-2-ylamino)-3-phenoxypropan-2-ol
CID 64642817
(2R)-1-(2-ethylphenoxy)-3-[[(2S)-1-phenoxypropan-2-yl]amino]propan-2-ol
CID 125487724
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
2-[4-[2-oxo-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 86150201
N-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CID 4883

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate?
The IUPAC name of 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate (CID 139595490) is 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate.
What is the SMILES notation for 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate?
The canonical SMILES for 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate is CC(COS(=O)(=O)O)NCC(O)COc1ccc(CC(N)=O)cc1.
What is the InChIKey of 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate?
The InChIKey is IVFRXEVEFVEYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O7S/c1-10(8-23-24(19,20)21)16-7-12(17)9-22-13-4-2-11(3-5-13)6-14(15)18/h2-5,10,12,16-17H,6-9H2,1H3,(H2,15,18)(H,19,20,21).
What are the key properties of 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate?
2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate has a molecular weight of 362.40 g/mol, XLogP of -0.75, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(2-amino-2-oxoethyl)phenoxy]-2-hydroxypropyl]amino]propyl hydrogen sulfate is sourced from PubChem (CID 139595490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).