3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid

C13H15NO6S — CID 77114077

IUPAC3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C=CS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO6S/c1-13(18,12(16)17)9-14-11(15)7-8-21(19,20)10-5-3-2-4-6-10/h2-8,18H,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGHWJBKWXXSNABD-UHFFFAOYSA-N
MW313.33 g/mol
LogP-0.07
Rot. Bonds6

About 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid

3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 77114077) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID77114077
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNC(=O)C=CS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO6S/c1-13(18,12(16)17)9-14-11(15)7-8-21(19,20)10-5-3-2-4-6-10/h2-8,18H,9H2,1H3,(H,14,15)(H,16,17)
InChIKeyGHWJBKWXXSNABD-UHFFFAOYSA-N
XLogP-0.07
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid (CID 77114077) is 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNC(=O)C=CS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is GHWJBKWXXSNABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-13(18,12(16)17)9-14-11(15)7-8-21(19,20)10-5-3-2-4-6-10/h2-8,18H,9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid?
3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 313.33 g/mol, XLogP of -0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzenesulfonyl)prop-2-enoylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 77114077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).