2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid

C13H19NO4S — CID 65443030

IUPAC2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(N)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)9-4-6-10(7-5-9)19(17,18)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
InChIKeyXGELTDSMNFWZKC-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.17
Rot. Bonds4

About 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid

2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid (PubChem CID 65443030) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
PubChem CID65443030
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid
SMILESCC(C)(C)c1ccc(S(=O)(=O)CC(N)C(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-13(2,3)9-4-6-10(7-5-9)19(17,18)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
InChIKeyXGELTDSMNFWZKC-UHFFFAOYSA-N
XLogP1.17
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
CID 79022605
2-amino-3-(3-chloro-4-fluorophenyl)sulfonylpropanoic acid
CID 65443416
(2S)-2-amino-3-[(4-tert-butylphenyl)sulfonylamino]butanedioic acid
CID 134135313
2-amino-3-(2,5-dimethylphenyl)sulfonylpropanoic acid
CID 65442837
3-(4-tert-butylphenyl)sulfonyl-2-ethoxypropan-1-amine
CID 64697398
2-amino-3-(2-chlorophenyl)sulfonylpropanoic acid
CID 65442832
3,3-dimethyl-1-[4-(trifluoromethyl)phenyl]sulfonylbutan-2-amine
CID 106584879
2-amino-3-(1H-imidazol-5-yl)propanoic acid;4-tert-butylbenzenesulfonic acid
CID 17352680
1-(bromomethylsulfonyl)-4-tert-butylbenzene
CID 66789590
1-tert-butyl-4-(iodomethylsulfonyl)benzene
CID 89352568
3-amino-N-[2-(4-tert-butylphenyl)sulfonylethyl]butanamide
CID 119778978
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid?
The IUPAC name of 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid (CID 65443030) is 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid is CC(C)(C)c1ccc(S(=O)(=O)CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid?
The InChIKey is XGELTDSMNFWZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-13(2,3)9-4-6-10(7-5-9)19(17,18)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16).
What are the key properties of 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid?
2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-tert-butylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 65443030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).