S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate

C11H18N2O4S — CID 134297811

IUPACS-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
SMILESC=CCOC(=O)NCCSC(=O)CCNC(C)=O
InChIInChI=1S/C11H18N2O4S/c1-3-7-17-11(16)13-6-8-18-10(15)4-5-12-9(2)14/h3H,1,4-8H2,2H3,(H,12,14)(H,13,16)
InChIKeyIXXQFQAVEPUUNL-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.68
Rot. Bonds8

About S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate

S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate (PubChem CID 134297811) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate.

Molecular Properties

Compound NameS-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
PubChem CID134297811
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC NameS-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate
SMILESC=CCOC(=O)NCCSC(=O)CCNC(C)=O
InChIInChI=1S/C11H18N2O4S/c1-3-7-17-11(16)13-6-8-18-10(15)4-5-12-9(2)14/h3H,1,4-8H2,2H3,(H,12,14)(H,13,16)
InChIKeyIXXQFQAVEPUUNL-UHFFFAOYSA-N
XLogP0.68
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(E)-5-prop-2-enoxyhex-2-enoxy]carbonylamino]ethyl] 3-(prop-2-enoxycarbonylamino)propanethioate
CID 166753760
prop-2-enyl N-(4-acetamidobutyl)carbamate
CID 54178304
S-(2-acetamidoethyl) 8-(methoxycarbonylamino)octanethioate
CID 123548904
S-(2-acetamidoethyl) 5-oxohexanethioate
CID 125498006
S-(2-acetamidoethyl) 8-aminooctanethioate
CID 155119307
prop-2-enyl N-[2-(3-methoxypropanoylamino)ethyl]carbamate
CID 108574174
6-(prop-2-enoxycarbonylamino)hexanoic acid
CID 60675511
prop-2-enyl N-(3-trimethoxysilylpropyl)carbamate
CID 18672768
S-(2-acetamidoethyl) (213C)ethanethioate
CID 46188004
hexadecyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91743644
nonyl 6-(prop-2-enoxycarbonylamino)hexanoate
CID 91739004
prop-2-enyl N-[3-[(2-bromoacetyl)amino]propyl]carbamate
CID 140660586

Frequently Asked Questions

What is the IUPAC name of S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate?
The IUPAC name of S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate (CID 134297811) is S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate.
What is the SMILES notation for S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate?
The canonical SMILES for S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate is C=CCOC(=O)NCCSC(=O)CCNC(C)=O.
What is the InChIKey of S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate?
The InChIKey is IXXQFQAVEPUUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-3-7-17-11(16)13-6-8-18-10(15)4-5-12-9(2)14/h3H,1,4-8H2,2H3,(H,12,14)(H,13,16).
What are the key properties of S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate?
S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate has a molecular weight of 274.34 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(prop-2-enoxycarbonylamino)ethyl] 3-acetamidopropanethioate is sourced from PubChem (CID 134297811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).