2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid

C23H40N2O8S4 — CID 170447297

IUPAC2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCCC(CCCCC(=O)OC(C)C(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C23H40N2O8S4/c1-14(2)15(3)33-21(28)9-7-6-8-18(37-36-13-20(23(31)32)25-17(5)27)10-11-34-35-12-19(22(29)30)24-16(4)26/h14-15,18-20H,6-13H2,1-5H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32)
InChIKeyYOGJOIUZQIIXAO-UHFFFAOYSA-N
MW600.85 g/mol
LogP3.83
Rot. Bonds21

About 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid

2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid (PubChem CID 170447297) has the molecular formula C23H40N2O8S4 and a molecular weight of 600.85 g/mol. Its IUPAC name is 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid
PubChem CID170447297
Molecular FormulaC23H40N2O8S4
Molecular Weight600.85 g/mol
Exact Mass600.17
IUPAC Name2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCCC(CCCCC(=O)OC(C)C(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C23H40N2O8S4/c1-14(2)15(3)33-21(28)9-7-6-8-18(37-36-13-20(23(31)32)25-17(5)27)10-11-34-35-12-19(22(29)30)24-16(4)26/h14-15,18-20H,6-13H2,1-5H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32)
InChIKeyYOGJOIUZQIIXAO-UHFFFAOYSA-N
XLogP3.83
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.85
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid
CID 165173032
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid
CID 170446362
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
CID 165173021
3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 167189726
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
1-[3-[[2-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]-7-(3-methylbutan-2-yloxy)-7-oxoheptyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 165172991
2-acetamido-3-(propyldisulfanyl)propanoic acid
CID 539482
(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 122223473
CID 170171957
CID 170171957

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid (CID 170447297) is 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid is CC(=O)NC(CSSCCC(CCCCC(=O)OC(C)C(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
The InChIKey is YOGJOIUZQIIXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O8S4/c1-14(2)15(3)33-21(28)9-7-6-8-18(37-36-13-20(23(31)32)25-17(5)27)10-11-34-35-12-19(22(29)30)24-16(4)26/h14-15,18-20H,6-13H2,1-5H3,(H,24,26)(H,25,27)(H,29,30)(H,31,32).
What are the key properties of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid?
2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid has a molecular weight of 600.85 g/mol, XLogP of 3.83, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid is sourced from PubChem (CID 170447297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).