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

C8H15N3O6S — CID 88709476

IUPAC2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H15N3O6S/c1-5(12)11-6(4-7(9)13)8(14)10-2-3-18(15,16)17/h6H,2-4H2,1H3,(H2,9,13)(H,10,14)(H,11,12)(H,15,16,17)/t6-/m0/s1
InChIKeyLEIMVWUKMRSKKZ-LURJTMIESA-N
MW281.29 g/mol
LogP-2.63
Rot. Bonds7

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

2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid (PubChem CID 88709476) has the molecular formula C8H15N3O6S and a molecular weight of 281.29 g/mol. Its IUPAC name is 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid
PubChem CID88709476
Molecular FormulaC8H15N3O6S
Molecular Weight281.29 g/mol
Exact Mass281.07
IUPAC Name2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid
SMILESCC(=O)N[C@@H](CC(N)=O)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C8H15N3O6S/c1-5(12)11-6(4-7(9)13)8(14)10-2-3-18(15,16)17/h6H,2-4H2,1H3,(H2,9,13)(H,10,14)(H,11,12)(H,15,16,17)/t6-/m0/s1
InChIKeyLEIMVWUKMRSKKZ-LURJTMIESA-N
XLogP-2.63
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 5-2.63
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-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid (CID 88709476) is 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid is CC(=O)N[C@@H](CC(N)=O)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid?
The InChIKey is LEIMVWUKMRSKKZ-LURJTMIESA-N. The full InChI is InChI=1S/C8H15N3O6S/c1-5(12)11-6(4-7(9)13)8(14)10-2-3-18(15,16)17/h6H,2-4H2,1H3,(H2,9,13)(H,10,14)(H,11,12)(H,15,16,17)/t6-/m0/s1.
What are the key properties of 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid?
2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid has a molecular weight of 281.29 g/mol, XLogP of -2.63, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 88709476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).