3-sulfanyl-2-(2-sulfoethylamino)propanoic acid

C5H11NO5S2 — CID 155167279

IUPAC3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
SMILESO=C(O)C(CS)NCCS(=O)(=O)O
InChIInChI=1S/C5H11NO5S2/c7-5(8)4(3-12)6-1-2-13(9,10)11/h4,6,12H,1-3H2,(H,7,8)(H,9,10,11)
InChIKeyYWWSRRVBUMDUJX-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.15
Rot. Bonds6

About 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid

3-sulfanyl-2-(2-sulfoethylamino)propanoic acid (PubChem CID 155167279) has the molecular formula C5H11NO5S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid.

Molecular Properties

Compound Name3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
PubChem CID155167279
Molecular FormulaC5H11NO5S2
Molecular Weight229.28 g/mol
Exact Mass229.01
IUPAC Name3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
SMILESO=C(O)C(CS)NCCS(=O)(=O)O
InChIInChI=1S/C5H11NO5S2/c7-5(8)4(3-12)6-1-2-13(9,10)11/h4,6,12H,1-3H2,(H,7,8)(H,9,10,11)
InChIKeyYWWSRRVBUMDUJX-UHFFFAOYSA-N
XLogP-1.15
TPSA103.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-sulfoethylamino)pentanedioic acid
CID 18425093
2-(phosphonomethylamino)-3-sulfanylpropanoic acid;sulfuric acid
CID 87618119
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2R)-2-(2-hydroxysulfanylethylamino)-3-sulfanylpropanoic acid
CID 90146033
2-(2-boronoethylamino)-3-sulfanylpropanoic acid
CID 22726445
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
CID 141061512
(2R)-2-(octadec-9-enylamino)-3-sulfanylpropanoic acid
CID 54270433
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
CID 87666603
2-(carboxyamino)ethanesulfonic acid
CID 22476560

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid?
The IUPAC name of 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid (CID 155167279) is 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid.
What is the SMILES notation for 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid?
The canonical SMILES for 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid is O=C(O)C(CS)NCCS(=O)(=O)O.
What is the InChIKey of 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid?
The InChIKey is YWWSRRVBUMDUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S2/c7-5(8)4(3-12)6-1-2-13(9,10)11/h4,6,12H,1-3H2,(H,7,8)(H,9,10,11).
What are the key properties of 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid?
3-sulfanyl-2-(2-sulfoethylamino)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of -1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-2-(2-sulfoethylamino)propanoic acid is sourced from PubChem (CID 155167279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).