tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate

C34H51NO12 — CID 146662785

IUPACtert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@H](C)OC(Oc2ccc(NC(=O)OC(C)(C)C)cc2C(=O)OC(C)(C)C)[C@H]1OC(=O)CCC
InChIInChI=1S/C34H51NO12/c1-11-14-24(36)43-27-20(4)41-31(29(45-26(38)16-13-3)28(27)44-25(37)15-12-2)42-23-18-17-21(35-32(40)47-34(8,9)10)19-22(23)30(39)46-33(5,6)7/h17-20,27-29,31H,11-16H2,1-10H3,(H,35,40)/t20-,27+,28+,29-,31?/m0/s1
InChIKeyLEXFAPBRGAETDF-PTGWSMBQSA-N
MW665.78 g/mol
LogP6.25
Rot. Bonds13

About tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate

tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate (PubChem CID 146662785) has the molecular formula C34H51NO12 and a molecular weight of 665.78 g/mol. Its IUPAC name is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate.

Molecular Properties

Compound Nametert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate
PubChem CID146662785
Molecular FormulaC34H51NO12
Molecular Weight665.78 g/mol
Exact Mass665.34
IUPAC Nametert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate
SMILESCCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@H](C)OC(Oc2ccc(NC(=O)OC(C)(C)C)cc2C(=O)OC(C)(C)C)[C@H]1OC(=O)CCC
InChIInChI=1S/C34H51NO12/c1-11-14-24(36)43-27-20(4)41-31(29(45-26(38)16-13-3)28(27)44-25(37)15-12-2)42-23-18-17-21(35-32(40)47-34(8,9)10)19-22(23)30(39)46-33(5,6)7/h17-20,27-29,31H,11-16H2,1-10H3,(H,35,40)/t20-,27+,28+,29-,31?/m0/s1
InChIKeyLEXFAPBRGAETDF-PTGWSMBQSA-N
XLogP6.25
TPSA161.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(fluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate
CID 122231670
[(2S,3S,4R,5S,6S)-4,5-diacetyloxy-6-[2-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]-2-methyloxan-3-yl] acetate
CID 122231672
methyl 2-ethoxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 166872941
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propanoyloxybenzoic acid
CID 22341898
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-triethylsilyloxybenzoic acid
CID 90152282
tert-butyl N-(4-butanoylphenyl)carbamate
CID 69331401
[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520859
2-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 146662813
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 121000540
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
tert-butyl N-(3-acetyl-4-hydroxyphenyl)carbamate
CID 18782933
2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 10377562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate?
The IUPAC name of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate (CID 146662785) is tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate.
What is the SMILES notation for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate?
The canonical SMILES for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate is CCCC(=O)O[C@@H]1[C@H](OC(=O)CCC)[C@H](C)OC(Oc2ccc(NC(=O)OC(C)(C)C)cc2C(=O)OC(C)(C)C)[C@H]1OC(=O)CCC.
What is the InChIKey of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate?
The InChIKey is LEXFAPBRGAETDF-PTGWSMBQSA-N. The full InChI is InChI=1S/C34H51NO12/c1-11-14-24(36)43-27-20(4)41-31(29(45-26(38)16-13-3)28(27)44-25(37)15-12-2)42-23-18-17-21(35-32(40)47-34(8,9)10)19-22(23)30(39)46-33(5,6)7/h17-20,27-29,31H,11-16H2,1-10H3,(H,35,40)/t20-,27+,28+,29-,31?/m0/s1.
What are the key properties of tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate?
tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate has a molecular weight of 665.78 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(3S,4R,5R,6S)-3,4,5-tri(butanoyloxy)-6-methyloxan-2-yl]oxybenzoate is sourced from PubChem (CID 146662785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).