2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate

C6H12N2O4S2 — CID 24798687

IUPAC2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
SMILES[NH3+]C(CSSCC([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyLEVWYRKDKASIDU-UHFFFAOYSA-N
MW240.31 g/mol
LogP-4.91
Rot. Bonds7

About 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate

2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate (PubChem CID 24798687) has the molecular formula C6H12N2O4S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate.

Molecular Properties

Compound Name2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
PubChem CID24798687
Molecular FormulaC6H12N2O4S2
Molecular Weight240.31 g/mol
Exact Mass240.02
IUPAC Name2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
SMILES[NH3+]C(CSSCC([NH3+])C(=O)[O-])C(=O)[O-]
InChIInChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)
InChIKeyLEVWYRKDKASIDU-UHFFFAOYSA-N
XLogP-4.91
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 5-4.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
CID 6992103
(2S)-2-azaniumyl-4-[(2R)-2-azaniumyl-2-carboxylatoethyl]sulfanylbutanoate
CID 25243997
(2S)-2-azaniumyl-3-chloropropanoate
CID 5287866
2-azaniumyl-3-sulfanylpropanoate
CID 5260155
(2R)-2-ammonio-3-selanylpropanoate
CID 25245418
(2S)-2-azaniumyl-4-chloropent-4-enoate
CID 25202061
3-azaniumylpropane-1,1,3-tricarboxylate
CID 25203239
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2R)-2-azaniumyl-4-sulfanylbutanoate
CID 6971069
(2S)-2-azaniumyl-4-fluorobutanoate
CID 10486843
(2S,4S)-2-azaniumyl-4-methylpentanedioate
CID 6971090
2-azaniumyl-5-hydroxy-5-oxopentanoate
CID 57397101

Frequently Asked Questions

What is the IUPAC name of 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate?
The IUPAC name of 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate (CID 24798687) is 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate.
What is the SMILES notation for 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate?
The canonical SMILES for 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate is [NH3+]C(CSSCC([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate?
The InChIKey is LEVWYRKDKASIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12).
What are the key properties of 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate?
2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate has a molecular weight of 240.31 g/mol, XLogP of -4.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate is sourced from PubChem (CID 24798687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).