3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid

C14H26N2O4S — CID 59243763

IUPAC3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid
SMILESCCC(=O)N(C)CCN(CCSCCC(=O)O)C(=O)CC
InChIInChI=1S/C14H26N2O4S/c1-4-12(17)15(3)7-8-16(13(18)5-2)9-11-21-10-6-14(19)20/h4-11H2,1-3H3,(H,19,20)
InChIKeyBBHBECQACPBPIR-UHFFFAOYSA-N
MW318.44 g/mol
LogP1.30
Rot. Bonds11

About 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid

3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid (PubChem CID 59243763) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid
PubChem CID59243763
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid
SMILESCCC(=O)N(C)CCN(CCSCCC(=O)O)C(=O)CC
InChIInChI=1S/C14H26N2O4S/c1-4-12(17)15(3)7-8-16(13(18)5-2)9-11-21-10-6-14(19)20/h4-11H2,1-3H3,(H,19,20)
InChIKeyBBHBECQACPBPIR-UHFFFAOYSA-N
XLogP1.30
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid (CID 59243763) is 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid is CCC(=O)N(C)CCN(CCSCCC(=O)O)C(=O)CC.
What is the InChIKey of 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid?
The InChIKey is BBHBECQACPBPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-4-12(17)15(3)7-8-16(13(18)5-2)9-11-21-10-6-14(19)20/h4-11H2,1-3H3,(H,19,20).
What are the key properties of 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid?
3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid has a molecular weight of 318.44 g/mol, XLogP of 1.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethylsulfanyl]propanoic acid is sourced from PubChem (CID 59243763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).