2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol

C14H24N2O4S2 — CID 87462406

IUPAC2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol
SMILESCC(NC(CO)CSSCC(N)CO)c1cc(O)ccc1O
InChIInChI=1S/C14H24N2O4S2/c1-9(13-4-12(19)2-3-14(13)20)16-11(6-18)8-22-21-7-10(15)5-17/h2-4,9-11,16-20H,5-8,15H2,1H3
InChIKeyCUSIXMTZZARQMV-UHFFFAOYSA-N
MW348.49 g/mol
LogP0.81
Rot. Bonds10

About 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol

2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol (PubChem CID 87462406) has the molecular formula C14H24N2O4S2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol
PubChem CID87462406
Molecular FormulaC14H24N2O4S2
Molecular Weight348.49 g/mol
Exact Mass348.12
IUPAC Name2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol
SMILESCC(NC(CO)CSSCC(N)CO)c1cc(O)ccc1O
InChIInChI=1S/C14H24N2O4S2/c1-9(13-4-12(19)2-3-14(13)20)16-11(6-18)8-22-21-7-10(15)5-17/h2-4,9-11,16-20H,5-8,15H2,1H3
InChIKeyCUSIXMTZZARQMV-UHFFFAOYSA-N
XLogP0.81
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol with MolForge

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Related Compounds

2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515
2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol
CID 106023539
4-[1-[(1-hydroxy-4-methylpentan-2-yl)amino]ethyl]benzene-1,3-diol
CID 61245954
4-bromo-2-[1-[[(2S)-1-hydroxypropan-2-yl]amino]ethyl]phenol
CID 104583031
2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
CID 96979742
4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658
3-[(2-amino-2-carboxyethyl)disulfanyl]-2-[1-(2,5-dihydroxyphenyl)ethylamino]-2-hydroxypropanoic acid
CID 140533933
2-[1-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]benzene-1,4-diol
CID 81399035
2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
CID 63010168
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-4-methoxyphenol
CID 104980961

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol (CID 87462406) is 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol is CC(NC(CO)CSSCC(N)CO)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol?
The InChIKey is CUSIXMTZZARQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S2/c1-9(13-4-12(19)2-3-14(13)20)16-11(6-18)8-22-21-7-10(15)5-17/h2-4,9-11,16-20H,5-8,15H2,1H3.
What are the key properties of 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol?
2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol has a molecular weight of 348.49 g/mol, XLogP of 0.81, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol is sourced from PubChem (CID 87462406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).