2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid

C5H9NO3S2 — CID 91102497

IUPAC2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid
SMILESC[C@H](N)C(=O)SSCC(=O)O
InChIInChI=1S/C5H9NO3S2/c1-3(6)5(9)11-10-2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
InChIKeyWCRCOODEFQFSPO-VKHMYHEASA-N
MW195.26 g/mol
LogP0.33
Rot. Bonds4

About 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid

2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid (PubChem CID 91102497) has the molecular formula C5H9NO3S2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid
PubChem CID91102497
Molecular FormulaC5H9NO3S2
Molecular Weight195.26 g/mol
Exact Mass195.00
IUPAC Name2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid
SMILESC[C@H](N)C(=O)SSCC(=O)O
InChIInChI=1S/C5H9NO3S2/c1-3(6)5(9)11-10-2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1
InChIKeyWCRCOODEFQFSPO-VKHMYHEASA-N
XLogP0.33
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid?
The IUPAC name of 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid (CID 91102497) is 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid?
The canonical SMILES for 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid is C[C@H](N)C(=O)SSCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid?
The InChIKey is WCRCOODEFQFSPO-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9NO3S2/c1-3(6)5(9)11-10-2-4(7)8/h3H,2,6H2,1H3,(H,7,8)/t3-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid?
2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid has a molecular weight of 195.26 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-aminopropanoyl]disulfanyl]acetic acid is sourced from PubChem (CID 91102497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).