3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide

C9H19N3O2S — CID 19593905

IUPAC3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)NC(C)SCCC(=O)NCCN
InChIInChI=1S/C9H19N3O2S/c1-7(13)12-8(2)15-6-3-9(14)11-5-4-10/h8H,3-6,10H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyAMEWMEGTECZPMN-UHFFFAOYSA-N
MW233.34 g/mol
LogP-0.33
Rot. Bonds7

About 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide

3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide (PubChem CID 19593905) has the molecular formula C9H19N3O2S and a molecular weight of 233.34 g/mol. Its IUPAC name is 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide.

Molecular Properties

Compound Name3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide
PubChem CID19593905
Molecular FormulaC9H19N3O2S
Molecular Weight233.34 g/mol
Exact Mass233.12
IUPAC Name3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide
SMILESCC(=O)NC(C)SCCC(=O)NCCN
InChIInChI=1S/C9H19N3O2S/c1-7(13)12-8(2)15-6-3-9(14)11-5-4-10/h8H,3-6,10H2,1-2H3,(H,11,14)(H,12,13)
InChIKeyAMEWMEGTECZPMN-UHFFFAOYSA-N
XLogP-0.33
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3'-thiobis[N-(sec-butyl)propanamide]
CID 2931410
Ethanethioic acid, S-(2-(((2R)-2-(acetylamino)-3-mercapto-1-oxopropyl)amino)ethyl)ester
CID 484333
Pivalic acid, thio-, S-2-(2-aminoacetamido)ethyl ester, hydrobromide
CID 24843044
Propionic acid, thio-, S-2-(2-aminoacetamido)ethyl ester, hydrobromide
CID 24843809
Propanamide, N-[2-(hexylthio)ethyl]-
CID 113635
(2R)-N-methyl-3-methylsulfanyl-2-(propanoylamino)propanamide
CID 145980045
S-[2-[[(2R)-2-acetamido-3-acetylsulfanyl-propanoyl]amino]ethyl] ethanethioate
CID 516558
N,N'-(thiodi-2,1-ethanediyl)diacetamide
CID 2053712
2-acetamido-N-ethyl-3-(methylsulfanyl)propanamide
CID 13048727
S-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyl] ethanethioate
CID 21156299
S-[2-[[2-[[(2R)-2-aminopropanoyl]amino]acetyl]amino]ethyl] ethanethioate
CID 44332781
2-amino-3-(methylsulfanyl)-N-[3-(methylsulfanyl)propyl]propanamide
CID 85650766

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
The IUPAC name of 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide (CID 19593905) is 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide.
What is the SMILES notation for 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
The canonical SMILES for 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide is CC(=O)NC(C)SCCC(=O)NCCN.
What is the InChIKey of 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
The InChIKey is AMEWMEGTECZPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2S/c1-7(13)12-8(2)15-6-3-9(14)11-5-4-10/h8H,3-6,10H2,1-2H3,(H,11,14)(H,12,13).
What are the key properties of 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide?
3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide has a molecular weight of 233.34 g/mol, XLogP of -0.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetamidoethylsulfanyl)-N-(2-aminoethyl)propanamide is sourced from PubChem (CID 19593905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).