2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid

C7H16N2O4S — CID 14332601

IUPAC2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid
SMILESCC(C)[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H16N2O4S/c1-5(2)6(8)7(10)9-3-4-14(11,12)13/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12,13)/t6-/m0/s1
InChIKeyWYBYKZOHVBANLT-LURJTMIESA-N
MW224.28 g/mol
LogP-1.03
Rot. Bonds5

About 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid

2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid (PubChem CID 14332601) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid
PubChem CID14332601
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Name2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid
SMILESCC(C)[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H16N2O4S/c1-5(2)6(8)7(10)9-3-4-14(11,12)13/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12,13)/t6-/m0/s1
InChIKeyWYBYKZOHVBANLT-LURJTMIESA-N
XLogP-1.03
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-1.03
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-amino-3-methylbutanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid (CID 14332601) is 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid is CC(C)[C@H](N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid?
The InChIKey is WYBYKZOHVBANLT-LURJTMIESA-N. The full InChI is InChI=1S/C7H16N2O4S/c1-5(2)6(8)7(10)9-3-4-14(11,12)13/h5-6H,3-4,8H2,1-2H3,(H,9,10)(H,11,12,13)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid has a molecular weight of 224.28 g/mol, XLogP of -1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 14332601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).