[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate

C19H29NO6 — CID 70620124

IUPAC[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate
SMILESCC(=O)OC(CNC(C)(C)C)COc1ccc(O)c2c1C[C@@H](O)[C@H](O)C2
InChIInChI=1S/C19H29NO6/c1-11(21)26-12(9-20-19(2,3)4)10-25-18-6-5-15(22)13-7-16(23)17(24)8-14(13)18/h5-6,12,16-17,20,22-24H,7-10H2,1-4H3/t12?,16-,17-/m1/s1
InChIKeyDSUBWXKRKQCCBL-RIJFORKLSA-N
MW367.44 g/mol
LogP0.91
Rot. Bonds6

About [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate

[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate (PubChem CID 70620124) has the molecular formula C19H29NO6 and a molecular weight of 367.44 g/mol. Its IUPAC name is [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate.

Molecular Properties

Compound Name[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate
PubChem CID70620124
Molecular FormulaC19H29NO6
Molecular Weight367.44 g/mol
Exact Mass367.20
IUPAC Name[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate
SMILESCC(=O)OC(CNC(C)(C)C)COc1ccc(O)c2c1C[C@@H](O)[C@H](O)C2
InChIInChI=1S/C19H29NO6/c1-11(21)26-12(9-20-19(2,3)4)10-25-18-6-5-15(22)13-7-16(23)17(24)8-14(13)18/h5-6,12,16-17,20,22-24H,7-10H2,1-4H3/t12?,16-,17-/m1/s1
InChIKeyDSUBWXKRKQCCBL-RIJFORKLSA-N
XLogP0.91
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate with MolForge

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Related Compounds

(2R,3S)-5-[3-(tert-butylamino)-2-hydroxypropoxy]-8-iodo-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 90672691
[1-(tert-butylamino)-3-[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxypropan-2-yl] acetate
CID 54521993
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-fluorobenzene-1,2-diol
CID 559929
[(2S)-1-(tert-butylamino)-3-(2-cyclopentylphenoxy)propan-2-yl] 2-(2-nitrooxyethoxy)acetate
CID 11282059
3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4-cyanophenyl]propanoic acid;hydrochloride
CID 11504495
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
[2-(tert-butylamino)-1-phenylethyl] acetate
CID 174893597
[(2R)-1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-yl] acetate
CID 11077480
ethyl 3-[3-[(2R)-2-acetyloxy-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]propoxy]-4,5-difluorophenyl]propanoate
CID 11677980
[1-(tert-butylamino)-3-[2-(1H-indol-4-ylcarbamoyl)phenoxy]propan-2-yl] benzoate
CID 54493684
[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl] acetate
CID 10425337
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-naphthalen-1-yloxypropan-2-yl] acetate
CID 10992414

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate?
The IUPAC name of [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate (CID 70620124) is [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate.
What is the SMILES notation for [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate?
The canonical SMILES for [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate is CC(=O)OC(CNC(C)(C)C)COc1ccc(O)c2c1C[C@@H](O)[C@H](O)C2.
What is the InChIKey of [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate?
The InChIKey is DSUBWXKRKQCCBL-RIJFORKLSA-N. The full InChI is InChI=1S/C19H29NO6/c1-11(21)26-12(9-20-19(2,3)4)10-25-18-6-5-15(22)13-7-16(23)17(24)8-14(13)18/h5-6,12,16-17,20,22-24H,7-10H2,1-4H3/t12?,16-,17-/m1/s1.
What are the key properties of [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate?
[1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate has a molecular weight of 367.44 g/mol, XLogP of 0.91, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-3-[[(6R,7R)-4,6,7-trihydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]propan-2-yl] acetate is sourced from PubChem (CID 70620124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).