4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid

C13H20O8S3 — CID 150626257

IUPAC4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSC(CSCCC(=O)O)(SCCC(=O)O)C(=O)O
InChIInChI=1S/C13H20O8S3/c14-9(15)2-1-5-23-13(12(20)21,24-7-4-11(18)19)8-22-6-3-10(16)17/h1-8H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyIWYGTZIOIJXBGR-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.78
Rot. Bonds15

About 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid

4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid (PubChem CID 150626257) has the molecular formula C13H20O8S3 and a molecular weight of 400.50 g/mol. Its IUPAC name is 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid
PubChem CID150626257
Molecular FormulaC13H20O8S3
Molecular Weight400.50 g/mol
Exact Mass400.03
IUPAC Name4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid
SMILESO=C(O)CCCSC(CSCCC(=O)O)(SCCC(=O)O)C(=O)O
InChIInChI=1S/C13H20O8S3/c14-9(15)2-1-5-23-13(12(20)21,24-7-4-11(18)19)8-22-6-3-10(16)17/h1-8H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyIWYGTZIOIJXBGR-UHFFFAOYSA-N
XLogP1.78
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-carboxyethylsulfanyl)-2,2-dimethylpropanoic acid
CID 21388112
4-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228735
3-(2-fluoro-2-methylpropyl)sulfanylpropanoic acid
CID 84657469
2,2-bis(tridecylsulfanyl)butanedioic acid
CID 174678683
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
CID 173005552
azane;bis(pentanedioic acid)
CID 138524332
azane;hexanedioic acid
CID 14323449
3-(hydroxymethylsulfanyl)propanoic acid
CID 54452480
2-(2-carboxyethylsulfanylmethyl)-2-docosyltetracosanoic acid
CID 22593165
6-(5-carboxypentylsulfanyl)hexanoic acid
CID 11108146
10-(9-carboxynonylsulfanyl)decanoic acid
CID 22572392
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911

Frequently Asked Questions

What is the IUPAC name of 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid?
The IUPAC name of 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid (CID 150626257) is 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid is O=C(O)CCCSC(CSCCC(=O)O)(SCCC(=O)O)C(=O)O.
What is the InChIKey of 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid?
The InChIKey is IWYGTZIOIJXBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8S3/c14-9(15)2-1-5-23-13(12(20)21,24-7-4-11(18)19)8-22-6-3-10(16)17/h1-8H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid?
4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid has a molecular weight of 400.50 g/mol, XLogP of 1.78, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-carboxy-1,2-bis(2-carboxyethylsulfanyl)ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 150626257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).