[2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate

C20H29NO5S — CID 10927362

IUPAC[2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate
SMILESC=C(C(CCCNC(=O)OC(C)(C)C)OC(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO5S/c1-14-9-11-17(12-10-14)27(24)15(2)18(25-16(3)22)8-7-13-21-19(23)26-20(4,5)6/h9-12,18H,2,7-8,13H2,1,3-6H3,(H,21,23)/t18?,27-/m1/s1
InChIKeyBHSYKOXEGAHFIP-MKAWVKDUSA-N
MW395.52 g/mol
LogP3.85
Rot. Bonds8

About [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate

[2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate (PubChem CID 10927362) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate.

Molecular Properties

Compound Name[2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate
PubChem CID10927362
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name[2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate
SMILESC=C(C(CCCNC(=O)OC(C)(C)C)OC(C)=O)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H29NO5S/c1-14-9-11-17(12-10-14)27(24)15(2)18(25-16(3)22)8-7-13-21-19(23)26-20(4,5)6/h9-12,18H,2,7-8,13H2,1,3-6H3,(H,21,23)/t18?,27-/m1/s1
InChIKeyBHSYKOXEGAHFIP-MKAWVKDUSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
The IUPAC name of [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate (CID 10927362) is [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate.
What is the SMILES notation for [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
The canonical SMILES for [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate is C=C(C(CCCNC(=O)OC(C)(C)C)OC(C)=O)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
The InChIKey is BHSYKOXEGAHFIP-MKAWVKDUSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-14-9-11-17(12-10-14)27(24)15(2)18(25-16(3)22)8-7-13-21-19(23)26-20(4,5)6/h9-12,18H,2,7-8,13H2,1,3-6H3,(H,21,23)/t18?,27-/m1/s1.
What are the key properties of [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate?
[2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate has a molecular weight of 395.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(S)-(4-methylphenyl)sulfinyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-1-en-3-yl] acetate is sourced from PubChem (CID 10927362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).