2-acetamido-4-ethylsulfanylbutanoic acid

C8H15NO3S — CID 2724725

IUPAC2-acetamido-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-13-5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBVCAPFTWLHLMJP-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds6

About 2-acetamido-4-ethylsulfanylbutanoic acid

2-acetamido-4-ethylsulfanylbutanoic acid (PubChem CID 2724725) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-acetamido-4-ethylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-acetamido-4-ethylsulfanylbutanoic acid
PubChem CID2724725
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-acetamido-4-ethylsulfanylbutanoic acid
SMILESCCSCCC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-3-13-5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyBVCAPFTWLHLMJP-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
CID 19959632
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
CID 87754677
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2S)-2-(chloroamino)-4-ethylsulfanylbutanoic acid
CID 150236814
CID 170843089
CID 170843089
(2S)-4-ethylsulfanyl-2-(methylamino)butanoic acid;sulfane;hydrochloride
CID 173356082
2-acetamido-3-(2-ethylsulfanylethylsulfonyl)propanoic acid
CID 107768193
2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 113326445
(2S)-2-[[(2S)-2-amino-4-ethylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 153320606
(2R)-2-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 104910637
2-acetamido-4-(cyclobutylmethylsulfanyl)butanoic acid
CID 65458752

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-ethylsulfanylbutanoic acid?
The IUPAC name of 2-acetamido-4-ethylsulfanylbutanoic acid (CID 2724725) is 2-acetamido-4-ethylsulfanylbutanoic acid.
What is the SMILES notation for 2-acetamido-4-ethylsulfanylbutanoic acid?
The canonical SMILES for 2-acetamido-4-ethylsulfanylbutanoic acid is CCSCCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-4-ethylsulfanylbutanoic acid?
The InChIKey is BVCAPFTWLHLMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-3-13-5-4-7(8(11)12)9-6(2)10/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-4-ethylsulfanylbutanoic acid?
2-acetamido-4-ethylsulfanylbutanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-ethylsulfanylbutanoic acid is sourced from PubChem (CID 2724725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).