2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid

C15H19NO4S — CID 19877918

IUPAC2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid
SMILESC=Cc1ccc(CSCCNC(=O)COCC(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-12-3-5-13(6-4-12)11-21-8-7-16-14(17)9-20-10-15(18)19/h2-6H,1,7-11H2,(H,16,17)(H,18,19)
InChIKeyDCLKSQKJDMEQQQ-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.78
Rot. Bonds10

About 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid

2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid (PubChem CID 19877918) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid
PubChem CID19877918
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid
SMILESC=Cc1ccc(CSCCNC(=O)COCC(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-2-12-3-5-13(6-4-12)11-21-8-7-16-14(17)9-20-10-15(18)19/h2-6H,1,7-11H2,(H,16,17)(H,18,19)
InChIKeyDCLKSQKJDMEQQQ-UHFFFAOYSA-N
XLogP1.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid (CID 19877918) is 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid is C=Cc1ccc(CSCCNC(=O)COCC(=O)O)cc1.
What is the InChIKey of 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid?
The InChIKey is DCLKSQKJDMEQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-2-12-3-5-13(6-4-12)11-21-8-7-16-14(17)9-20-10-15(18)19/h2-6H,1,7-11H2,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid?
2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid has a molecular weight of 309.39 g/mol, XLogP of 1.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(4-ethenylphenyl)methylsulfanyl]ethylamino]-2-oxoethoxy]acetic acid is sourced from PubChem (CID 19877918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).