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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
CID 165173021
2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid
CID 170447297
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
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-(propyldisulfanyl)propanoic acid
CID 539482
(2R)-2-acetamido-3-(3,7,11,15-tetramethylhexadecylsulfanyl)propanoic acid
CID 89028198
(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
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
2-acetamido-3-(4-methylpentylsulfinyl)propanoic acid
CID 107768665
(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid
CID 59111182

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).