2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid

C14H19NO4S — CID 80686764

IUPAC2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-3-9-15(10-14(16)17)20(18,19)11-12(2)13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3,(H,16,17)
InChIKeyKAYXOETVRRAHKT-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.69
Rot. Bonds8

About 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid

2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid (PubChem CID 80686764) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid
PubChem CID80686764
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid
SMILESC=CCN(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C14H19NO4S/c1-3-9-15(10-14(16)17)20(18,19)11-12(2)13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3,(H,16,17)
InChIKeyKAYXOETVRRAHKT-UHFFFAOYSA-N
XLogP1.69
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid?
The IUPAC name of 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid (CID 80686764) is 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid.
What is the SMILES notation for 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid?
The canonical SMILES for 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid is C=CCN(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid?
The InChIKey is KAYXOETVRRAHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-3-9-15(10-14(16)17)20(18,19)11-12(2)13-7-5-4-6-8-13/h3-8,12H,1,9-11H2,2H3,(H,16,17).
What are the key properties of 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid?
2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-phenylpropylsulfonyl(prop-2-enyl)amino]acetic acid is sourced from PubChem (CID 80686764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).