3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid

C15H22N2O5S2 — CID 155329431

IUPAC3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid
SMILESCOCCOCCNC(=O)c1ccccc1NSSCCC(=O)O
InChIInChI=1S/C15H22N2O5S2/c1-21-9-10-22-8-7-16-15(20)12-4-2-3-5-13(12)17-24-23-11-6-14(18)19/h2-5,17H,6-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyKXUVIVQWMJMQIR-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.26
Rot. Bonds13

About 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid

3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid (PubChem CID 155329431) has the molecular formula C15H22N2O5S2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid
PubChem CID155329431
Molecular FormulaC15H22N2O5S2
Molecular Weight374.48 g/mol
Exact Mass374.10
IUPAC Name3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid
SMILESCOCCOCCNC(=O)c1ccccc1NSSCCC(=O)O
InChIInChI=1S/C15H22N2O5S2/c1-21-9-10-22-8-7-16-15(20)12-4-2-3-5-13(12)17-24-23-11-6-14(18)19/h2-5,17H,6-11H2,1H3,(H,16,20)(H,18,19)
InChIKeyKXUVIVQWMJMQIR-UHFFFAOYSA-N
XLogP2.26
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid?
The IUPAC name of 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid (CID 155329431) is 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid.
What is the SMILES notation for 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid?
The canonical SMILES for 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid is COCCOCCNC(=O)c1ccccc1NSSCCC(=O)O.
What is the InChIKey of 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid?
The InChIKey is KXUVIVQWMJMQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S2/c1-21-9-10-22-8-7-16-15(20)12-4-2-3-5-13(12)17-24-23-11-6-14(18)19/h2-5,17H,6-11H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid?
3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid has a molecular weight of 374.48 g/mol, XLogP of 2.26, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(2-methoxyethoxy)ethylcarbamoyl]anilino]disulfanyl]propanoic acid is sourced from PubChem (CID 155329431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).