2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid

C20H36N2O6S4 — CID 165173032

IUPAC2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCCC(CCCCC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H36N2O6S4/c1-13(2)7-5-6-8-16(32-31-12-18(20(27)28)22-15(4)24)9-10-29-30-11-17(19(25)26)21-14(3)23/h13,16-18H,5-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyYQKBMROYGQKOSJ-UHFFFAOYSA-N
MW528.78 g/mol
LogP3.90
Rot. Bonds19

About 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid

2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid (PubChem CID 165173032) has the molecular formula C20H36N2O6S4 and a molecular weight of 528.78 g/mol. Its IUPAC name is 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid
PubChem CID165173032
Molecular FormulaC20H36N2O6S4
Molecular Weight528.78 g/mol
Exact Mass528.15
IUPAC Name2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCCC(CCCCC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C20H36N2O6S4/c1-13(2)7-5-6-8-16(32-31-12-18(20(27)28)22-15(4)24)9-10-29-30-11-17(19(25)26)21-14(3)23/h13,16-18H,5-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28)
InChIKeyYQKBMROYGQKOSJ-UHFFFAOYSA-N
XLogP3.90
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.78
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid (CID 165173032) is 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid is CC(=O)NC(CSSCCC(CCCCC(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-methylnonyl]disulfanyl]propanoic acid?
The InChIKey is YQKBMROYGQKOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6S4/c1-13(2)7-5-6-8-16(32-31-12-18(20(27)28)22-15(4)24)9-10-29-30-11-17(19(25)26)21-14(3)23/h13,16-18H,5-12H2,1-4H3,(H,21,23)(H,22,24)(H,25,26)(H,27,28).
What are the key properties of 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid?
2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid has a molecular weight of 528.78 g/mol, XLogP of 3.90, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid is sourced from PubChem (CID 165173032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).