methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate

C29H49NO7S — CID 178110572

IUPACmethyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate
SMILESCOC(=O)[C@H](CCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H49NO7S/c1-24-19-21-25(22-20-24)38(33,34)36-23-17-15-13-11-9-7-6-8-10-12-14-16-18-26(27(31)35-5)30-28(32)37-29(2,3)4/h19-22,26H,6-18,23H2,1-5H3,(H,30,32)/t26-/m0/s1
InChIKeyVSWXWAGGDYSKRJ-SANMLTNESA-N
MW555.78 g/mol
LogP6.84
Rot. Bonds19

About methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate

methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate (PubChem CID 178110572) has the molecular formula C29H49NO7S and a molecular weight of 555.78 g/mol. Its IUPAC name is methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate.

Molecular Properties

Compound Namemethyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate
PubChem CID178110572
Molecular FormulaC29H49NO7S
Molecular Weight555.78 g/mol
Exact Mass555.32
IUPAC Namemethyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate
SMILESCOC(=O)[C@H](CCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H49NO7S/c1-24-19-21-25(22-20-24)38(33,34)36-23-17-15-13-11-9-7-6-8-10-12-14-16-18-26(27(31)35-5)30-28(32)37-29(2,3)4/h19-22,26H,6-18,23H2,1-5H3,(H,30,32)/t26-/m0/s1
InChIKeyVSWXWAGGDYSKRJ-SANMLTNESA-N
XLogP6.84
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
The IUPAC name of methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate (CID 178110572) is methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate.
What is the SMILES notation for methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
The canonical SMILES for methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate is COC(=O)[C@H](CCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
The InChIKey is VSWXWAGGDYSKRJ-SANMLTNESA-N. The full InChI is InChI=1S/C29H49NO7S/c1-24-19-21-25(22-20-24)38(33,34)36-23-17-15-13-11-9-7-6-8-10-12-14-16-18-26(27(31)35-5)30-28(32)37-29(2,3)4/h19-22,26H,6-18,23H2,1-5H3,(H,30,32)/t26-/m0/s1.
What are the key properties of methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate?
methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate has a molecular weight of 555.78 g/mol, XLogP of 6.84, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-16-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoate is sourced from PubChem (CID 178110572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).