5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol

C17H21NO4 — CID 688469

IUPAC5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1
InChIKeyLSLYOANBFKQKPT-APPDUMDISA-N
MW303.36 g/mol
LogP2.06
Rot. Bonds6

About 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol

5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 688469) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID688469
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1
InChIKeyLSLYOANBFKQKPT-APPDUMDISA-N
XLogP2.06
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol (CID 688469) is 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol is C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is LSLYOANBFKQKPT-APPDUMDISA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3/t11-,17+/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol?
5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 303.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 688469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).