(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol

C17H26INO4 — CID 90672691

IUPAC(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESCC(C)(C)NCC(O)COc1ccc(I)c2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C17H26INO4/c1-17(2,3)19-8-10(20)9-23-16-5-4-13(18)11-6-14(21)15(22)7-12(11)16/h4-5,10,14-15,19-22H,6-9H2,1-3H3/t10?,14-,15+/m1/s1
InChIKeyIFXJJIJUWOQAGG-YJWLYOEVSA-N
MW435.30 g/mol
LogP1.24
Rot. Bonds5

About (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol

(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol (PubChem CID 90672691) has the molecular formula C17H26INO4 and a molecular weight of 435.30 g/mol. Its IUPAC name is (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
PubChem CID90672691
Molecular FormulaC17H26INO4
Molecular Weight435.30 g/mol
Exact Mass435.09
IUPAC Name(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
SMILESCC(C)(C)NCC(O)COc1ccc(I)c2c1C[C@H](O)[C@H](O)C2
InChIInChI=1S/C17H26INO4/c1-17(2,3)19-8-10(20)9-23-16-5-4-13(18)11-6-14(21)15(22)7-12(11)16/h4-5,10,14-15,19-22H,6-9H2,1-3H3/t10?,14-,15+/m1/s1
InChIKeyIFXJJIJUWOQAGG-YJWLYOEVSA-N
XLogP1.24
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.30
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]-2-hydroxypropoxy]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 76973216
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate
CID 70620124
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
5-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-8-chloro-3,4-dihydro-2H-naphthalen-1-one
CID 97356828
8-[3-(tert-butylamino)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-3-ol
CID 14839765
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
CID 559929
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol;hydrochloride
CID 44787018

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The IUPAC name of (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol (CID 90672691) is (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol.
What is the SMILES notation for (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The canonical SMILES for (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol is CC(C)(C)NCC(O)COc1ccc(I)c2c1C[C@H](O)[C@H](O)C2.
What is the InChIKey of (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol?
The InChIKey is IFXJJIJUWOQAGG-YJWLYOEVSA-N. The full InChI is InChI=1S/C17H26INO4/c1-17(2,3)19-8-10(20)9-23-16-5-4-13(18)11-6-14(21)15(22)7-12(11)16/h4-5,10,14-15,19-22H,6-9H2,1-3H3/t10?,14-,15+/m1/s1.
What are the key properties of (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol?
(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol has a molecular weight of 435.30 g/mol, XLogP of 1.24, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol is sourced from PubChem (CID 90672691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).