2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid

C5H11NO5S — CID 56969145

IUPAC2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid
SMILESC[C@H](O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-4(7)5(8)6-2-3-12(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H,9,10,11)/t4-/m0/s1
InChIKeyLRZKYEBUIXENDP-BYPYZUCNSA-N
MW197.21 g/mol
LogP-1.63
Rot. Bonds4

About 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid

2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid (PubChem CID 56969145) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid
PubChem CID56969145
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid
SMILESC[C@H](O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-4(7)5(8)6-2-3-12(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H,9,10,11)/t4-/m0/s1
InChIKeyLRZKYEBUIXENDP-BYPYZUCNSA-N
XLogP-1.63
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-1.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid (CID 56969145) is 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid is C[C@H](O)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid?
The InChIKey is LRZKYEBUIXENDP-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-4(7)5(8)6-2-3-12(9,10)11/h4,7H,2-3H2,1H3,(H,6,8)(H,9,10,11)/t4-/m0/s1.
What are the key properties of 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid has a molecular weight of 197.21 g/mol, XLogP of -1.63, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-hydroxypropanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 56969145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).