4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid

C10H17NO3S — CID 62685348

IUPAC4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14)
InChIKeyFYZSQKRELHQIIU-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.28
Rot. Bonds8

About 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid

4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid (PubChem CID 62685348) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid
PubChem CID62685348
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid
SMILESC=CCCC(=O)NC(CCSC)C(=O)O
InChIInChI=1S/C10H17NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14)
InChIKeyFYZSQKRELHQIIU-UHFFFAOYSA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid (CID 62685348) is 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid is C=CCCC(=O)NC(CCSC)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid?
The InChIKey is FYZSQKRELHQIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid?
4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid has a molecular weight of 231.32 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(pent-4-enoylamino)butanoic acid is sourced from PubChem (CID 62685348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).