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

C6H12N2O4S2 — CID 6992103

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IUPAC(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
SMILES[NH3+][C@@H](CSSC[C@H]([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)/t3-,4-/m0/s1
InChIKeyLEVWYRKDKASIDU-IMJSIDKUSA-N
MW240.31 g/mol
LogP-4.91
Rot. Bonds7

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

(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate (PubChem CID 6992103) has the molecular formula C6H12N2O4S2 and a molecular weight of 240.31 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
PubChem CID6992103
Molecular FormulaC6H12N2O4S2
Molecular Weight240.31 g/mol
Exact Mass240.02
IUPAC Name(2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate
SMILES[NH3+][C@@H](CSSC[C@H]([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)/t3-,4-/m0/s1
InChIKeyLEVWYRKDKASIDU-IMJSIDKUSA-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'}

Analyze (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate with MolForge

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Related Compounds

2-azaniumyl-3-[(2-azaniumyl-2-carboxylatoethyl)disulfanyl]propanoate
CID 24798687
(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 (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate (CID 6992103) is (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate is [NH3+][C@@H](CSSC[C@H]([NH3+])C(=O)[O-])C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate?
The InChIKey is LEVWYRKDKASIDU-IMJSIDKUSA-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)/t3-,4-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate?
(2R)-2-azaniumyl-3-[[(2R)-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 (2R)-2-azaniumyl-3-[[(2R)-2-azaniumyl-2-carboxylatoethyl]disulfanyl]propanoate is sourced from PubChem (CID 6992103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).