4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid

C15H23NO4S — CID 117115977

IUPAC4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid
SMILESCC(C)(CS(C)(=O)=O)c1ccc(C(N)CCC(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,10-21(3,19)20)12-6-4-11(5-7-12)13(16)8-9-14(17)18/h4-7,13H,8-10,16H2,1-3H3,(H,17,18)
InChIKeyMZIDFTRDOQCNPZ-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.87
Rot. Bonds7

About 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid

4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid (PubChem CID 117115977) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid
PubChem CID117115977
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid
SMILESCC(C)(CS(C)(=O)=O)c1ccc(C(N)CCC(=O)O)cc1
InChIInChI=1S/C15H23NO4S/c1-15(2,10-21(3,19)20)12-6-4-11(5-7-12)13(16)8-9-14(17)18/h4-7,13H,8-10,16H2,1-3H3,(H,17,18)
InChIKeyMZIDFTRDOQCNPZ-UHFFFAOYSA-N
XLogP1.87
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]propanoic acid
CID 117115854
(4R)-4-amino-4-(4-tert-butylphenyl)butanoic acid
CID 28744369
4-amino-4-(3-chloro-4-methylsulfonylphenyl)butanoic acid
CID 117471187
2-(methylamino)-1-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]ethanol
CID 117108182
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
(4R)-4-amino-4-pyridin-4-ylbutanoic acid;dihydrochloride
CID 171338117
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
5-amino-4-(4-tert-butylphenyl)pentanoic acid
CID 112518671
(4S)-4-amino-4-(6-amino-3-pyridinyl)butanoic acid
CID 55269109

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid (CID 117115977) is 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid is CC(C)(CS(C)(=O)=O)c1ccc(C(N)CCC(=O)O)cc1.
What is the InChIKey of 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid?
The InChIKey is MZIDFTRDOQCNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-15(2,10-21(3,19)20)12-6-4-11(5-7-12)13(16)8-9-14(17)18/h4-7,13H,8-10,16H2,1-3H3,(H,17,18).
What are the key properties of 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid?
4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid has a molecular weight of 313.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(2-methyl-1-methylsulfonylpropan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 117115977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).