3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate

C24H28O8S4 — CID 160907469

IUPAC3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)Oc1ccccc1)Oc1ccccc1.O=C(O)CCSSCCC(=O)O
InChIInChI=1S/C18H18O4S2.C6H10O4S2/c19-17(21-15-7-3-1-4-8-15)11-13-23-24-14-12-18(20)22-16-9-5-2-6-10-16;7-5(8)1-3-11-12-4-2-6(9)10/h1-10H,11-14H2;1-4H2,(H,7,8)(H,9,10)
InChIKeySQIIQANOLUNQDQ-UHFFFAOYSA-N
MW572.75 g/mol
LogP5.68
Rot. Bonds16

About 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate

3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate (PubChem CID 160907469) has the molecular formula C24H28O8S4 and a molecular weight of 572.75 g/mol. Its IUPAC name is 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate.

Molecular Properties

Compound Name3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate
PubChem CID160907469
Molecular FormulaC24H28O8S4
Molecular Weight572.75 g/mol
Exact Mass572.07
IUPAC Name3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate
SMILESO=C(CCSSCCC(=O)Oc1ccccc1)Oc1ccccc1.O=C(O)CCSSCCC(=O)O
InChIInChI=1S/C18H18O4S2.C6H10O4S2/c19-17(21-15-7-3-1-4-8-15)11-13-23-24-14-12-18(20)22-16-9-5-2-6-10-16;7-5(8)1-3-11-12-4-2-6(9)10/h1-10H,11-14H2;1-4H2,(H,7,8)(H,9,10)
InChIKeySQIIQANOLUNQDQ-UHFFFAOYSA-N
XLogP5.68
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-[(3-cyclohexa-1,5-dien-3-yn-1-yloxy-3-oxopropyl)disulfanyl]propanoate
CID 139498418
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
diphenyl nonanedioate
CID 18428919
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl butanoate
CID 20354
3-oxo-3-phenoxypropanoic acid
CID 3015801
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
phenyl 4-fluorobutanoate
CID 58272686

Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate?
The IUPAC name of 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate (CID 160907469) is 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate.
What is the SMILES notation for 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate?
The canonical SMILES for 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate is O=C(CCSSCCC(=O)Oc1ccccc1)Oc1ccccc1.O=C(O)CCSSCCC(=O)O.
What is the InChIKey of 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate?
The InChIKey is SQIIQANOLUNQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S2.C6H10O4S2/c19-17(21-15-7-3-1-4-8-15)11-13-23-24-14-12-18(20)22-16-9-5-2-6-10-16;7-5(8)1-3-11-12-4-2-6(9)10/h1-10H,11-14H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate?
3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate has a molecular weight of 572.75 g/mol, XLogP of 5.68, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyldisulfanyl)propanoic acid;phenyl 3-[(3-oxo-3-phenoxypropyl)disulfanyl]propanoate is sourced from PubChem (CID 160907469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).