tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate

C32H37NO6 — CID 59060814

IUPACtert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc2c(c1)CC[C@H](CNC[C@H](O)COc1ccc3oc4ccccc4c3c1)O2
InChIInChI=1S/C32H37NO6/c1-32(2,3)39-31(35)15-9-21-8-13-28-22(16-21)10-11-25(37-28)19-33-18-23(34)20-36-24-12-14-30-27(17-24)26-6-4-5-7-29(26)38-30/h4-8,12-14,16-17,23,25,33-34H,9-11,15,18-20H2,1-3H3/t23-,25+/m0/s1
InChIKeyFBKPVCIRIOMXCN-UKILVPOCSA-N
MW531.65 g/mol
LogP5.58
Rot. Bonds10

About tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate

tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate (PubChem CID 59060814) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
PubChem CID59060814
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Nametert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCC(C)(C)OC(=O)CCc1ccc2c(c1)CC[C@H](CNC[C@H](O)COc1ccc3oc4ccccc4c3c1)O2
InChIInChI=1S/C32H37NO6/c1-32(2,3)39-31(35)15-9-21-8-13-28-22(16-21)10-11-25(37-28)19-33-18-23(34)20-36-24-12-14-30-27(17-24)26-6-4-5-7-29(26)38-30/h4-8,12-14,16-17,23,25,33-34H,9-11,15,18-20H2,1-3H3/t23-,25+/m0/s1
InChIKeyFBKPVCIRIOMXCN-UKILVPOCSA-N
XLogP5.58
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060780
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 20627863
4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol
CID 2086427
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide
CID 139997501
4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627899
(2S)-2-hydroxy-2-methyl-3-[(2R)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,4-dihydro-2H-chromen-2-yl]propanoic acid
CID 162119968
ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 22888563
N-benzyl-N-[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]benzenesulfonamide
CID 2356362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The IUPAC name of tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate (CID 59060814) is tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate is CC(C)(C)OC(=O)CCc1ccc2c(c1)CC[C@H](CNC[C@H](O)COc1ccc3oc4ccccc4c3c1)O2.
What is the InChIKey of tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The InChIKey is FBKPVCIRIOMXCN-UKILVPOCSA-N. The full InChI is InChI=1S/C32H37NO6/c1-32(2,3)39-31(35)15-9-21-8-13-28-22(16-21)10-11-25(37-28)19-33-18-23(34)20-36-24-12-14-30-27(17-24)26-6-4-5-7-29(26)38-30/h4-8,12-14,16-17,23,25,33-34H,9-11,15,18-20H2,1-3H3/t23-,25+/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate has a molecular weight of 531.65 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-[[[(2S)-3-dibenzofuran-2-yloxy-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate is sourced from PubChem (CID 59060814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).