3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid

C7H16N2O5S — CID 121273278

IUPAC3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid
SMILESCC(NC(=O)C(N)CO)C(C)S(=O)(=O)O
InChIInChI=1S/C7H16N2O5S/c1-4(5(2)15(12,13)14)9-7(11)6(8)3-10/h4-6,10H,3,8H2,1-2H3,(H,9,11)(H,12,13,14)
InChIKeyKJSBJRANILPHNH-UHFFFAOYSA-N
MW240.28 g/mol
LogP-1.91
Rot. Bonds5

About 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid

3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid (PubChem CID 121273278) has the molecular formula C7H16N2O5S and a molecular weight of 240.28 g/mol. Its IUPAC name is 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid.

Molecular Properties

Compound Name3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid
PubChem CID121273278
Molecular FormulaC7H16N2O5S
Molecular Weight240.28 g/mol
Exact Mass240.08
IUPAC Name3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid
SMILESCC(NC(=O)C(N)CO)C(C)S(=O)(=O)O
InChIInChI=1S/C7H16N2O5S/c1-4(5(2)15(12,13)14)9-7(11)6(8)3-10/h4-6,10H,3,8H2,1-2H3,(H,9,11)(H,12,13,14)
InChIKeyKJSBJRANILPHNH-UHFFFAOYSA-N
XLogP-1.91
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-1.91
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 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid?
The IUPAC name of 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid (CID 121273278) is 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid.
What is the SMILES notation for 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid?
The canonical SMILES for 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid is CC(NC(=O)C(N)CO)C(C)S(=O)(=O)O.
What is the InChIKey of 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid?
The InChIKey is KJSBJRANILPHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O5S/c1-4(5(2)15(12,13)14)9-7(11)6(8)3-10/h4-6,10H,3,8H2,1-2H3,(H,9,11)(H,12,13,14).
What are the key properties of 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid?
3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid has a molecular weight of 240.28 g/mol, XLogP of -1.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-hydroxypropanoyl)amino]butane-2-sulfonic acid is sourced from PubChem (CID 121273278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).