2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid

C5H9NO6S2 — CID 22123354

IUPAC2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid
SMILESNC(CSS(=O)(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO6S2/c6-3(5(9)10)1-13-14(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyUGYKXRTWZKUAKX-UHFFFAOYSA-N
MW243.26 g/mol
LogP-1.45
Rot. Bonds6

About 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid

2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid (PubChem CID 22123354) has the molecular formula C5H9NO6S2 and a molecular weight of 243.26 g/mol. Its IUPAC name is 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid
PubChem CID22123354
Molecular FormulaC5H9NO6S2
Molecular Weight243.26 g/mol
Exact Mass242.99
IUPAC Name2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid
SMILESNC(CSS(=O)(=O)CC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO6S2/c6-3(5(9)10)1-13-14(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
InChIKeyUGYKXRTWZKUAKX-UHFFFAOYSA-N
XLogP-1.45
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 5-1.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(carboxymethylsulfonyl)propanoic acid
CID 4309092
dilithium;2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydride
CID 173165305
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;cadmium
CID 167531179
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
CID 87090924
CID 87090924
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;selane
CID 174366423
disodium;(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydride
CID 173044539
CID 122387822
CID 122387822
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid;hydrate;dihydrochloride
CID 175225773
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;hydrate;hydrochloride
CID 57364743
2-amino-3-sulfooxysulfanylpropanoic acid
CID 19078881

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid (CID 22123354) is 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid is NC(CSS(=O)(=O)CC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid?
The InChIKey is UGYKXRTWZKUAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO6S2/c6-3(5(9)10)1-13-14(11,12)2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid?
2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid has a molecular weight of 243.26 g/mol, XLogP of -1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(carboxymethylsulfonylsulfanyl)propanoic acid is sourced from PubChem (CID 22123354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).