5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid

C16H25NO9 — CID 175330304

IUPAC5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H19NO3.C4H6O6/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;5-1(3(7)8)2(6)4(9)10/h4-6,11,13-16H,7H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKLBFZKZGSUDXQV-UHFFFAOYSA-N
MW375.37 g/mol
LogP-0.60
Rot. Bonds6

About 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid

5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid (PubChem CID 175330304) has the molecular formula C16H25NO9 and a molecular weight of 375.37 g/mol. Its IUPAC name is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
PubChem CID175330304
Molecular FormulaC16H25NO9
Molecular Weight375.37 g/mol
Exact Mass375.15
IUPAC Name5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
SMILESCC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C12H19NO3.C4H6O6/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;5-1(3(7)8)2(6)4(9)10/h4-6,11,13-16H,7H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyKLBFZKZGSUDXQV-UHFFFAOYSA-N
XLogP-0.60
TPSA187.78 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Related Compounds

potassium;bis(5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol);hydrogen sulfate;sulfuric acid
CID 67856539
3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
CID 97301960
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030
5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]pyridin-3-ol;dihydrochloride
CID 138472967
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
CID 165378100
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
5-[1-hydroxy-2-[[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino]ethyl]benzene-1,3-diol;hydrobromide
CID 3084673
ethane;5-[1-hydroxy-2-(methylamino)ethyl]benzene-1,3-diol
CID 143733652
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]-N-[(1S)-1-phenylethyl]acetamide
CID 68841243
4-[4-[2-(tert-butylamino)-1-hydroxyethyl]-2,6-dichloroanilino]butanoic acid
CID 52933040

Frequently Asked Questions

What is the IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid?
The IUPAC name of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid (CID 175330304) is 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid is CC(C)(C)NCC(O)c1cc(O)cc(O)c1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid?
The InChIKey is KLBFZKZGSUDXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.C4H6O6/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8;5-1(3(7)8)2(6)4(9)10/h4-6,11,13-16H,7H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid?
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid has a molecular weight of 375.37 g/mol, XLogP of -0.60, 6 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 175330304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).