2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid

C15H23NO4S — CID 60828470

IUPAC2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-5-12(4)16(10-15(17)18)21(19,20)14-8-6-13(7-9-14)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,17,18)
InChIKeyHQOKWNRFNMZSRU-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.68
Rot. Bonds7

About 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid

2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid (PubChem CID 60828470) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
PubChem CID60828470
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO4S/c1-5-12(4)16(10-15(17)18)21(19,20)14-8-6-13(7-9-14)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,17,18)
InChIKeyHQOKWNRFNMZSRU-UHFFFAOYSA-N
XLogP2.68
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid (CID 60828470) is 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
The InChIKey is HQOKWNRFNMZSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-5-12(4)16(10-15(17)18)21(19,20)14-8-6-13(7-9-14)11(2)3/h6-9,11-12H,5,10H2,1-4H3,(H,17,18).
What are the key properties of 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid?
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid has a molecular weight of 313.42 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 60828470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).