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

C18H23NO4 — CID 56663519

IUPAC5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C18H23NO4/c1-2-14(7-12-3-5-15(20)6-4-12)19-11-18(23)13-8-16(21)10-17(22)9-13/h3-6,8-10,14,18-23H,2,7,11H2,1H3/t14-,18-/m0/s1
InChIKeyKFRXJKMLZFERKO-KSSFIOAISA-N
MW317.39 g/mol
LogP2.45
Rot. Bonds7

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

5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 56663519) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID56663519
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESCC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C18H23NO4/c1-2-14(7-12-3-5-15(20)6-4-12)19-11-18(23)13-8-16(21)10-17(22)9-13/h3-6,8-10,14,18-23H,2,7,11H2,1H3/t14-,18-/m0/s1
InChIKeyKFRXJKMLZFERKO-KSSFIOAISA-N
XLogP2.45
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol (CID 56663519) is 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol is CC[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is KFRXJKMLZFERKO-KSSFIOAISA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-14(7-12-3-5-15(20)6-4-12)19-11-18(23)13-8-16(21)10-17(22)9-13/h3-6,8-10,14,18-23H,2,7,11H2,1H3/t14-,18-/m0/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol?
5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 317.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[(2S)-1-(4-hydroxyphenyl)butan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 56663519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).