[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C26H32N2O7S — CID 87611767

IUPAC[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(CCC(NC(=O)OC(C)(C)C)OS(C)(=O)=O)cc1
InChIInChI=1S/C26H32N2O7S/c1-18-22(27-24(33-18)20-9-7-6-8-10-20)17-32-21-14-11-19(12-15-21)13-16-23(35-36(5,30)31)28-25(29)34-26(2,3)4/h6-12,14-15,23H,13,16-17H2,1-5H3,(H,28,29)
InChIKeyKUPSOTXCULKGTM-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.99
Rot. Bonds10

About [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 87611767) has the molecular formula C26H32N2O7S and a molecular weight of 516.62 g/mol. Its IUPAC name is [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID87611767
Molecular FormulaC26H32N2O7S
Molecular Weight516.62 g/mol
Exact Mass516.19
IUPAC Name[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCc1oc(-c2ccccc2)nc1COc1ccc(CCC(NC(=O)OC(C)(C)C)OS(C)(=O)=O)cc1
InChIInChI=1S/C26H32N2O7S/c1-18-22(27-24(33-18)20-9-7-6-8-10-20)17-32-21-14-11-19(12-15-21)13-16-23(35-36(5,30)31)28-25(29)34-26(2,3)4/h6-12,14-15,23H,13,16-17H2,1-5H3,(H,28,29)
InChIKeyKUPSOTXCULKGTM-UHFFFAOYSA-N
XLogP4.99
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

benzyl N-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]carbamate
CID 68883786
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70227408
2-[1-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propoxy]benzoic acid
CID 68882836
(1R)-1-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]ethanamine
CID 142052737
tert-butyl (2S)-6-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 70830765
4-[5-methyl-4-(phenoxymethyl)-1,3-oxazol-2-yl]-N-propan-2-ylbenzamide
CID 20916591
methyl 2-hydroxy-2-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]acetate
CID 15280381
benzyl N-[(2S)-2-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl]carbamate
CID 68883788
2-[6-methyl-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxy]-3-pyridinyl]acetic acid
CID 68884951
(2E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methoxyimino]propanoic acid
CID 10992528
[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate
CID 87611836

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 87611767) is [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is Cc1oc(-c2ccccc2)nc1COc1ccc(CCC(NC(=O)OC(C)(C)C)OS(C)(=O)=O)cc1.
What is the InChIKey of [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is KUPSOTXCULKGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O7S/c1-18-22(27-24(33-18)20-9-7-6-8-10-20)17-32-21-14-11-19(12-15-21)13-16-23(35-36(5,30)31)28-25(29)34-26(2,3)4/h6-12,14-15,23H,13,16-17H2,1-5H3,(H,28,29).
What are the key properties of [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 516.62 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 87611767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).