6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate

C31H39NO6S — CID 123853582

IUPAC6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCN(CCCC)C(=O)CSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H39NO6S/c1-3-5-20-32(21-19-30(35)38-23-12-7-6-11-22-37-29(34)4-2)28(33)24-39-27-17-15-26(16-18-27)31(36)25-13-9-8-10-14-25/h4,8-10,13-18H,2-3,5-7,11-12,19-24H2,1H3
InChIKeyNMJJOCTYTSSKQD-UHFFFAOYSA-N
MW553.72 g/mol
LogP5.86
Rot. Bonds19

About 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate

6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate (PubChem CID 123853582) has the molecular formula C31H39NO6S and a molecular weight of 553.72 g/mol. Its IUPAC name is 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate.

Molecular Properties

Compound Name6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate
PubChem CID123853582
Molecular FormulaC31H39NO6S
Molecular Weight553.72 g/mol
Exact Mass553.25
IUPAC Name6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate
SMILESC=CC(=O)OCCCCCCOC(=O)CCN(CCCC)C(=O)CSc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H39NO6S/c1-3-5-20-32(21-19-30(35)38-23-12-7-6-11-22-37-29(34)4-2)28(33)24-39-27-17-15-26(16-18-27)31(36)25-13-9-8-10-14-25/h4,8-10,13-18H,2-3,5-7,11-12,19-24H2,1H3
InChIKeyNMJJOCTYTSSKQD-UHFFFAOYSA-N
XLogP5.86
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.72
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoyloxymethyl]-2-(prop-2-enoyloxymethyl)butyl] 3-[[2-(4-benzoylphenoxy)acetyl]-octylamino]propanoate
CID 123653929
hexyl 3-[butyl(prop-2-enoyl)amino]propanoate
CID 134486285
hexadecyl 2-phenylsulfanylacetate
CID 531636
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
styrene;tridecyl prop-2-enoate
CID 70120047
phthalic acid;2-prop-2-enoyloxyethyl octadecanoate
CID 159282243
6-[3-(dimethylamino)propyl-octadecanoylamino]hexyl 2-(4-benzoylphenyl)propanoate
CID 177352905
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
8-(4-benzoylperoxycarbonylphenoxy)octyl prop-2-enoate
CID 150942028
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168

Frequently Asked Questions

What is the IUPAC name of 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate?
The IUPAC name of 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate (CID 123853582) is 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate.
What is the SMILES notation for 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate?
The canonical SMILES for 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate is C=CC(=O)OCCCCCCOC(=O)CCN(CCCC)C(=O)CSc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate?
The InChIKey is NMJJOCTYTSSKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO6S/c1-3-5-20-32(21-19-30(35)38-23-12-7-6-11-22-37-29(34)4-2)28(33)24-39-27-17-15-26(16-18-27)31(36)25-13-9-8-10-14-25/h4,8-10,13-18H,2-3,5-7,11-12,19-24H2,1H3.
What are the key properties of 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate?
6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate has a molecular weight of 553.72 g/mol, XLogP of 5.86, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-prop-2-enoyloxyhexyl 3-[[2-(4-benzoylphenyl)sulfanylacetyl]-butylamino]propanoate is sourced from PubChem (CID 123853582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).