2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid

C11H22N2O4S2 — CID 171574308

IUPAC2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid
SMILESCC(C)C(C)OC(=O)C(N)CSSCC(N)C(=O)O
InChIInChI=1S/C11H22N2O4S2/c1-6(2)7(3)17-11(16)9(13)5-19-18-4-8(12)10(14)15/h6-9H,4-5,12-13H2,1-3H3,(H,14,15)
InChIKeyZAFIRNZSHXYBCE-UHFFFAOYSA-N
MW310.44 g/mol
LogP0.69
Rot. Bonds9

About 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid

2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid (PubChem CID 171574308) has the molecular formula C11H22N2O4S2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid
PubChem CID171574308
Molecular FormulaC11H22N2O4S2
Molecular Weight310.44 g/mol
Exact Mass310.10
IUPAC Name2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid
SMILESCC(C)C(C)OC(=O)C(N)CSSCC(N)C(=O)O
InChIInChI=1S/C11H22N2O4S2/c1-6(2)7(3)17-11(16)9(13)5-19-18-4-8(12)10(14)15/h6-9H,4-5,12-13H2,1-3H3,(H,14,15)
InChIKeyZAFIRNZSHXYBCE-UHFFFAOYSA-N
XLogP0.69
TPSA115.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
2-amino-3-[(2-amino-3-methylbutyl)disulfanyl]propanoic acid
CID 165172984
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
2-amino-3-[(2-amino-3-ethoxy-3-oxopropyl)disulfanyl]propanoic acid
CID 11173218
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
CID 161333292
(2R)-3-[[(2R)-3-acetyloxy-2-amino-3-oxopropyl]disulfanyl]-2-aminopropanoic acid
CID 166520094
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate
CID 107774194

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid (CID 171574308) is 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid is CC(C)C(C)OC(=O)C(N)CSSCC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid?
The InChIKey is ZAFIRNZSHXYBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S2/c1-6(2)7(3)17-11(16)9(13)5-19-18-4-8(12)10(14)15/h6-9H,4-5,12-13H2,1-3H3,(H,14,15).
What are the key properties of 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid?
2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid has a molecular weight of 310.44 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid is sourced from PubChem (CID 171574308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).