S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate

C7H12N2O3S — CID 21122768

IUPACS-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
SMILESCC(=O)NC(CSC(C)=O)C(N)=O
InChIInChI=1S/C7H12N2O3S/c1-4(10)9-6(7(8)12)3-13-5(2)11/h6H,3H2,1-2H3,(H2,8,12)(H,9,10)
InChIKeyDPJYJICINMNHEC-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.74
Rot. Bonds4

About S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate

S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate (PubChem CID 21122768) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate.

Molecular Properties

Compound NameS-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
PubChem CID21122768
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC NameS-(2-acetamido-3-amino-3-oxopropyl) ethanethioate
SMILESCC(=O)NC(CSC(C)=O)C(N)=O
InChIInChI=1S/C7H12N2O3S/c1-4(10)9-6(7(8)12)3-13-5(2)11/h6H,3H2,1-2H3,(H2,8,12)(H,9,10)
InChIKeyDPJYJICINMNHEC-UHFFFAOYSA-N
XLogP-0.74
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.74
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

ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
S-[2-acetamido-3-(methylamino)-3-oxopropyl] ethanethioate
CID 130369900
[2-acetamido-3-[(2-acetamido-3-amino-3-oxopropyl)disulfanyl]propanoyl]azanium
CID 163533382
2-acetamido-3-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylpropanamide
CID 130374120
2-acetamidopentanamide
CID 23273489
S-[(2R)-2-acetamido-3-(4-methylpiperazin-1-yl)-3-oxopropyl] ethanethioate
CID 24952890
(3R)-3-acetamido-4-oxopentanamide
CID 58664367
4-acetamido-5-amino-5-oxopentanoic acid
CID 23273726
2-[(2S)-2-acetamido-3-acetylsulfanylpropanoyl]oxybenzoic acid
CID 89023107
S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
CID 161490913
(2S)-2-acetamido-6-aminohexanamide
CID 7021885
(2S)-2-acetamido-3-(4-aminophenyl)propanamide
CID 96583613

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate?
The IUPAC name of S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate (CID 21122768) is S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate.
What is the SMILES notation for S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate?
The canonical SMILES for S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate is CC(=O)NC(CSC(C)=O)C(N)=O.
What is the InChIKey of S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate?
The InChIKey is DPJYJICINMNHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-4(10)9-6(7(8)12)3-13-5(2)11/h6H,3H2,1-2H3,(H2,8,12)(H,9,10).
What are the key properties of S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate?
S-(2-acetamido-3-amino-3-oxopropyl) ethanethioate has a molecular weight of 204.25 g/mol, XLogP of -0.74, 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-amino-3-oxopropyl) ethanethioate is sourced from PubChem (CID 21122768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).