2-amino-3-(2-sulfoethylsulfanyl)propanoic acid

C5H11NO5S2 — CID 656459

IUPAC2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
SMILESNC(CSCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11)
InChIKeyBVNVKGQFBDNXFU-UHFFFAOYSA-N
MW229.28 g/mol
LogP-0.98
Rot. Bonds6

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

2-amino-3-(2-sulfoethylsulfanyl)propanoic acid (PubChem CID 656459) has the molecular formula C5H11NO5S2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
PubChem CID656459
Molecular FormulaC5H11NO5S2
Molecular Weight229.28 g/mol
Exact Mass229.01
IUPAC Name2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
SMILESNC(CSCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11)
InChIKeyBVNVKGQFBDNXFU-UHFFFAOYSA-N
XLogP-0.98
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(2-sulfoethylsulfanyl)propanoic acid
CID 25202009
2-amino-3-(2-ethylsulfonylethylsulfanyl)propanoic acid
CID 43807856
(2R)-2-amino-3-(2-propylsulfonylethylsulfanyl)propanoic acid
CID 106725277
2-amino-3-(2-aminoethylsulfanyl)propanoic acid chloride
CID 5458409
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
2-amino-3-[(2-amino-4-sulfobutyl)disulfanyl]propanoic acid
CID 175609780
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
bis((2S)-2,6-diaminohexanoic acid);2-(2-sulfoethyldisulfanyl)ethanesulfonic acid
CID 11592269
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
(2R)-2-amino-3-(2-boronoethylsulfanyl)propanoic acid;hydrochloride
CID 91826515

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid?
The IUPAC name of 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid (CID 656459) is 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid?
The canonical SMILES for 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid is NC(CSCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid?
The InChIKey is BVNVKGQFBDNXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S2/c6-4(5(7)8)3-12-1-2-13(9,10)11/h4H,1-3,6H2,(H,7,8)(H,9,10,11).
What are the key properties of 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid?
2-amino-3-(2-sulfoethylsulfanyl)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of -0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-sulfoethylsulfanyl)propanoic acid is sourced from PubChem (CID 656459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).