S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate

C19H30N2O6S — CID 166753760

IUPACS-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate
SMILESC=CCOC(=O)NCCC(=O)SCCNC(=O)OC/C=C/CC(C)OCC=C
InChIInChI=1S/C19H30N2O6S/c1-4-12-25-16(3)8-6-7-14-27-19(24)21-11-15-28-17(22)9-10-20-18(23)26-13-5-2/h4-7,16H,1-2,8-15H2,3H3,(H,20,23)(H,21,24)/b7-6+
InChIKeyPLWTYKVTRCKNMO-VOTSOKGWSA-N
MW414.52 g/mol
LogP2.81
Rot. Bonds15

About S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate

S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate (PubChem CID 166753760) has the molecular formula C19H30N2O6S and a molecular weight of 414.52 g/mol. Its IUPAC name is S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate.

Molecular Properties

Compound NameS-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate
PubChem CID166753760
Molecular FormulaC19H30N2O6S
Molecular Weight414.52 g/mol
Exact Mass414.18
IUPAC NameS-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate
SMILESC=CCOC(=O)NCCC(=O)SCCNC(=O)OC/C=C/CC(C)OCC=C
InChIInChI=1S/C19H30N2O6S/c1-4-12-25-16(3)8-6-7-14-27-19(24)21-11-15-28-17(22)9-10-20-18(23)26-13-5-2/h4-7,16H,1-2,8-15H2,3H3,(H,20,23)(H,21,24)/b7-6+
InChIKeyPLWTYKVTRCKNMO-VOTSOKGWSA-N
XLogP2.81
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
CID 134297811
prop-2-enyl N-(4-acetamidobutyl)carbamate
CID 54178304
prop-2-enyl N-[4-[(2-propan-2-yloxyacetyl)amino]butyl]carbamate
CID 89280805
prop-2-enyl N-[2-(3-methoxypropanoylamino)ethyl]carbamate
CID 108574174
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768
S-(3-methylbutyl) 3-(prop-2-enylcarbamoylamino)propanethioate
CID 155458254
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
CID 140660586
N-methylpentan-1-amine;prop-2-enyl N-pentylcarbamate
CID 158116077

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate?
The IUPAC name of S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate (CID 166753760) is S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate.
What is the SMILES notation for S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate?
The canonical SMILES for S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate is C=CCOC(=O)NCCC(=O)SCCNC(=O)OC/C=C/CC(C)OCC=C.
What is the InChIKey of S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate?
The InChIKey is PLWTYKVTRCKNMO-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H30N2O6S/c1-4-12-25-16(3)8-6-7-14-27-19(24)21-11-15-28-17(22)9-10-20-18(23)26-13-5-2/h4-7,16H,1-2,8-15H2,3H3,(H,20,23)(H,21,24)/b7-6+.
What are the key properties of S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate?
S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate has a molecular weight of 414.52 g/mol, XLogP of 2.81, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate is sourced from PubChem (CID 166753760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).