2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid

C15H23NO4S — CID 80691416

IUPAC2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C15H23NO4S/c1-4-13(3)16(10-15(17)18)21(19,20)11-12(2)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,17,18)
InChIKeyLARZYJGXFXMGEJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.31
Rot. Bonds8

About 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid

2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid (PubChem CID 80691416) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid
PubChem CID80691416
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1
InChIInChI=1S/C15H23NO4S/c1-4-13(3)16(10-15(17)18)21(19,20)11-12(2)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,17,18)
InChIKeyLARZYJGXFXMGEJ-UHFFFAOYSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80690137
2-(2-phenylpropylsulfonyl)acetic acid
CID 141376765
2-[butan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]acetic acid
CID 60828470
2-phenylpropane-1-sulfonic acid
CID 18989058
2-(2-phenylpropylsulfonylamino)butanoic acid
CID 80686458
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylpropane-1-sulfonamide
CID 80686932
N-butyl-N-(2-chloroethyl)-2-phenylpropane-1-sulfonamide
CID 80687556
2-methyl-2-(2-phenylpropylsulfonylamino)propanoic acid
CID 80686315
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
2-[butan-2-yl(methylsulfamoyl)amino]acetic acid
CID 114805560
N-ethyl-2-phenyl-N-(pyridin-2-ylmethyl)propane-1-sulfonamide
CID 71914419
2-[butan-2-yl-(3,5-dimethylphenyl)sulfonylamino]acetic acid
CID 60828140

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid (CID 80691416) is 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)CC(C)c1ccccc1.
What is the InChIKey of 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid?
The InChIKey is LARZYJGXFXMGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-4-13(3)16(10-15(17)18)21(19,20)11-12(2)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid?
2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid has a molecular weight of 313.42 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid is sourced from PubChem (CID 80691416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).