2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid

C6H13N3O5S — CID 87170406

IUPAC2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid
SMILESNC(=O)C[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13N3O5S/c7-4(3-5(8)10)6(11)9-1-2-15(12,13)14/h4H,1-3,7H2,(H2,8,10)(H,9,11)(H,12,13,14)/t4-/m0/s1
InChIKeyDXMFCDWUUBUYBQ-BYPYZUCNSA-N
MW239.25 g/mol
LogP-2.81
Rot. Bonds6

About 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid

2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid (PubChem CID 87170406) has the molecular formula C6H13N3O5S and a molecular weight of 239.25 g/mol. Its IUPAC name is 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid
PubChem CID87170406
Molecular FormulaC6H13N3O5S
Molecular Weight239.25 g/mol
Exact Mass239.06
IUPAC Name2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid
SMILESNC(=O)C[C@H](N)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C6H13N3O5S/c7-4(3-5(8)10)6(11)9-1-2-15(12,13)14/h4H,1-3,7H2,(H2,8,10)(H,9,11)(H,12,13,14)/t4-/m0/s1
InChIKeyDXMFCDWUUBUYBQ-BYPYZUCNSA-N
XLogP-2.81
TPSA152.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 5-2.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid (CID 87170406) is 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid is NC(=O)C[C@H](N)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid?
The InChIKey is DXMFCDWUUBUYBQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13N3O5S/c7-4(3-5(8)10)6(11)9-1-2-15(12,13)14/h4H,1-3,7H2,(H2,8,10)(H,9,11)(H,12,13,14)/t4-/m0/s1.
What are the key properties of 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid has a molecular weight of 239.25 g/mol, XLogP of -2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 87170406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).