3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid

C23H42N2O6S7 — CID 167189726

IUPAC3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
SMILESCC(S)CCCCC(CCSSCC(NC(=O)C(C)(C)S)C(=O)O)SSCC(NC(=O)C(C)(C)S)C(=O)O
InChIInChI=1S/C23H42N2O6S7/c1-14(32)8-6-7-9-15(38-37-13-17(19(28)29)25-21(31)23(4,5)34)10-11-35-36-12-16(18(26)27)24-20(30)22(2,3)33/h14-17,32-34H,6-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29)
InChIKeyLRPLELYEQUNNQA-UHFFFAOYSA-N
MW667.07 g/mol
LogP4.94
Rot. Bonds21

About 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid

3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid (PubChem CID 167189726) has the molecular formula C23H42N2O6S7 and a molecular weight of 667.07 g/mol. Its IUPAC name is 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
PubChem CID167189726
Molecular FormulaC23H42N2O6S7
Molecular Weight667.07 g/mol
Exact Mass666.11
IUPAC Name3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
SMILESCC(S)CCCCC(CCSSCC(NC(=O)C(C)(C)S)C(=O)O)SSCC(NC(=O)C(C)(C)S)C(=O)O
InChIInChI=1S/C23H42N2O6S7/c1-14(32)8-6-7-9-15(38-37-13-17(19(28)29)25-21(31)23(4,5)34)10-11-35-36-12-16(18(26)27)24-20(30)22(2,3)33/h14-17,32-34H,6-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29)
InChIKeyLRPLELYEQUNNQA-UHFFFAOYSA-N
XLogP4.94
TPSA132.80 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.07
LogP ≤ 54.94
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]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-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-(3-methylbutan-2-yloxy)-8-oxooctyl]disulfanyl]propanoic acid
CID 170447297
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-methyloctyl]disulfanyl]propanoic acid
CID 165173021
(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-4-sulfanylbutanoic acid
CID 14969956
2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-sulfanylpropanoic acid
CID 2459
3-ethylsulfanyl-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid
CID 170448274
(2S)-4-[[(3S)-3-carboxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 11271129
1-[3-[3-[[3-(2-carboxypyrrolidin-1-yl)-2-methyl-3-oxopropyl]disulfanyl]nonyldisulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 167189661
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid
CID 170446362
(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
(2R)-3-sulfanyl-2-[[3,3,3-trideuterio-2-sulfanyl-2-(trideuteriomethyl)propanoyl]amino]propanoic acid
CID 169435121
(2R)-3-[[2-carboxy-2-(2,2,2-trifluoroacetyl)iminoethyl]disulfanyl]-2-(2,2-difluoropropanoylamino)propanoic acid
CID 162577360

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The IUPAC name of 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) is 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The canonical SMILES for 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid is CC(S)CCCCC(CCSSCC(NC(=O)C(C)(C)S)C(=O)O)SSCC(NC(=O)C(C)(C)S)C(=O)O.
What is the InChIKey of 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
The InChIKey is LRPLELYEQUNNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2O6S7/c1-14(32)8-6-7-9-15(38-37-13-17(19(28)29)25-21(31)23(4,5)34)10-11-35-36-12-16(18(26)27)24-20(30)22(2,3)33/h14-17,32-34H,6-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,27)(H,28,29).
What are the key properties of 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid?
3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid has a molecular weight of 667.07 g/mol, XLogP of 4.94, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-carboxy-2-[(2-methyl-2-sulfanylpropanoyl)amino]ethyl]disulfanyl]-8-sulfanylnonyl]disulfanyl]-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoic acid is sourced from PubChem (CID 167189726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).