2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid

C22H38N2O9S4 — CID 170446362

IUPAC2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCC(CCCCC(=O)OC(C)OC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N2O9S4/c1-13(2)32-16(5)33-20(27)9-7-6-8-17(37-36-12-19(22(30)31)24-15(4)26)10-34-35-11-18(21(28)29)23-14(3)25/h13,16-19H,6-12H2,1-5H3,(H,23,25)(H,24,26)(H,28,29)(H,30,31)
InChIKeyKYSWOSRFEHGNOX-UHFFFAOYSA-N
MW602.82 g/mol
LogP3.17
Rot. Bonds21

About 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid

2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid (PubChem CID 170446362) has the molecular formula C22H38N2O9S4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid
PubChem CID170446362
Molecular FormulaC22H38N2O9S4
Molecular Weight602.82 g/mol
Exact Mass602.15
IUPAC Name2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid
SMILESCC(=O)NC(CSSCC(CCCCC(=O)OC(C)OC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O
InChIInChI=1S/C22H38N2O9S4/c1-13(2)32-16(5)33-20(27)9-7-6-8-17(37-36-12-19(22(30)31)24-15(4)26)10-34-35-11-18(21(28)29)23-14(3)25/h13,16-19H,6-12H2,1-5H3,(H,23,25)(H,24,26)(H,28,29)(H,30,31)
InChIKeyKYSWOSRFEHGNOX-UHFFFAOYSA-N
XLogP3.17
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 53.17
H-Bond Donors ≤ 54
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid with MolForge

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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
2-acetamido-3-[[3-[(2-acetamido-2-carboxyethyl)disulfanyl]-8-methylnonyl]disulfanyl]propanoic acid
CID 165173032
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-7-methoxy-7-oxoheptanoic acid
CID 10537484
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
1-propan-2-yloxyethyl 2-acetamido-3-sulfanylpropanoate
CID 163263944
CID 170171957
CID 170171957
2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
CID 25124818
(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
2-acetamido-3-[(2-acetamido-2-carboxyethyl)disulfanyl]propanoic acid;2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 174450723

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid (CID 170446362) is 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid is CC(=O)NC(CSSCC(CCCCC(=O)OC(C)OC(C)C)SSCC(NC(C)=O)C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid?
The InChIKey is KYSWOSRFEHGNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O9S4/c1-13(2)32-16(5)33-20(27)9-7-6-8-17(37-36-12-19(22(30)31)24-15(4)26)10-34-35-11-18(21(28)29)23-14(3)25/h13,16-19H,6-12H2,1-5H3,(H,23,25)(H,24,26)(H,28,29)(H,30,31).
What are the key properties of 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid?
2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid has a molecular weight of 602.82 g/mol, XLogP of 3.17, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[2-[(2-acetamido-2-carboxyethyl)disulfanyl]-7-oxo-7-(1-propan-2-yloxyethoxy)heptyl]disulfanyl]propanoic acid is sourced from PubChem (CID 170446362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).