S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate

C8H14N2O3S — CID 130369900

IUPACS-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
SMILESCNC(=O)C(CSC(C)=O)NC(C)=O
InChIInChI=1S/C8H14N2O3S/c1-5(11)10-7(8(13)9-3)4-14-6(2)12/h7H,4H2,1-3H3,(H,9,13)(H,10,11)
InChIKeyGGSZMGIRAOFXPW-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.48
Rot. Bonds4

About S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate

S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate (PubChem CID 130369900) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate.

Molecular Properties

Compound NameS-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
PubChem CID130369900
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC NameS-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
SMILESCNC(=O)C(CSC(C)=O)NC(C)=O
InChIInChI=1S/C8H14N2O3S/c1-5(11)10-7(8(13)9-3)4-14-6(2)12/h7H,4H2,1-3H3,(H,9,13)(H,10,11)
InChIKeyGGSZMGIRAOFXPW-UHFFFAOYSA-N
XLogP-0.48
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
CID 21122768
(2R)-2-acetamido-N-methyl-3-nitrososulfanylpropanamide
CID 89275978
2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120
methyl (2R)-2-acetamido-3-[[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]disulfanyl]propanoate
CID 155380964
ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
(3S)-3-acetamido-4-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 134578735
(2S)-2-acetamido-4-amino-N-methylbutanamide
CID 89072475
[4-(2-oxopropyl)phenyl] [(2S)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylformate
CID 159730958
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
CID 24952890
(E)-N-[2-[(2R)-2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylethyl]but-2-enamide
CID 146634485
[3-acetamido-4-(methylamino)-4-oxobutyl]-methyl-oxophosphanium
CID 72538863
N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 89011469

Frequently Asked Questions

What is the IUPAC name of S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate?
The IUPAC name of S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate (CID 130369900) is S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate.
What is the SMILES notation for S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate?
The canonical SMILES for S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate is CNC(=O)C(CSC(C)=O)NC(C)=O.
What is the InChIKey of S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate?
The InChIKey is GGSZMGIRAOFXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-5(11)10-7(8(13)9-3)4-14-6(2)12/h7H,4H2,1-3H3,(H,9,13)(H,10,11).
What are the key properties of S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate?
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate has a molecular weight of 218.28 g/mol, XLogP of -0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate is sourced from PubChem (CID 130369900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).