ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid

C12H25NO3S — CID 178020162

IUPACethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
SMILESCC.CCSCC(NC(=O)CC)C(C)C(=O)O
InChIInChI=1S/C10H19NO3S.C2H6/c1-4-9(12)11-8(6-15-5-2)7(3)10(13)14;1-2/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14);1-2H3
InChIKeyAISOYXJDKPLDCE-UHFFFAOYSA-N
MW263.40 g/mol
LogP2.38
Rot. Bonds7

About ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid

ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid (PubChem CID 178020162) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid.

Molecular Properties

Compound Nameethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
PubChem CID178020162
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Nameethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid
SMILESCC.CCSCC(NC(=O)CC)C(C)C(=O)O
InChIInChI=1S/C10H19NO3S.C2H6/c1-4-9(12)11-8(6-15-5-2)7(3)10(13)14;1-2/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14);1-2H3
InChIKeyAISOYXJDKPLDCE-UHFFFAOYSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
The IUPAC name of ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid (CID 178020162) is ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid.
What is the SMILES notation for ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
The canonical SMILES for ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid is CC.CCSCC(NC(=O)CC)C(C)C(=O)O.
What is the InChIKey of ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
The InChIKey is AISOYXJDKPLDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S.C2H6/c1-4-9(12)11-8(6-15-5-2)7(3)10(13)14;1-2/h7-8H,4-6H2,1-3H3,(H,11,12)(H,13,14);1-2H3.
What are the key properties of ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid?
ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid has a molecular weight of 263.40 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-ethylsulfanyl-2-methyl-3-(propanoylamino)butanoic acid is sourced from PubChem (CID 178020162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).