2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid

C13H20N2O4S — CID 114805224

IUPAC2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
SMILESCC(C)(C)NS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)15-20(18,19)14-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11,14-15H,9H2,1-3H3,(H,16,17)
InChIKeyCMNHEDWWYBCUAF-UHFFFAOYSA-N
MW300.38 g/mol
LogP0.90
Rot. Bonds6

About 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid

2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid (PubChem CID 114805224) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
PubChem CID114805224
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid
SMILESCC(C)(C)NS(=O)(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)15-20(18,19)14-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11,14-15H,9H2,1-3H3,(H,16,17)
InChIKeyCMNHEDWWYBCUAF-UHFFFAOYSA-N
XLogP0.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-phenyl-2-(propan-2-ylsulfamoylamino)propanoic acid
CID 85300232
(2S)-2-(methoxycarbonylsulfamoylamino)-3-phenylpropanoic acid
CID 104929105
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
2-(1-hydroxyethylsulfonylamino)-3-phenylpropanoic acid
CID 176961767
2-(methylsulfonylmethylsulfonylamino)-3-phenylpropanoic acid
CID 82840375
(2R)-2-(tert-butylsulfamoylamino)butanedioic acid
CID 104977979
2-(2-methoxyethylsulfonylamino)-3-phenylpropanoic acid
CID 55009884
2-(tert-butylsulfamoylamino)pentanoic acid
CID 114805519
(2S)-2-[(2-methoxy-2-oxoethyl)sulfonylamino]-3-phenylpropanoic acid
CID 61359341
(2R)-2-amino-3-phenylpropanoic acid;(2R)-2-(methanesulfonamido)-3-phenylpropanoic acid
CID 22867971
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid?
The IUPAC name of 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid (CID 114805224) is 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid?
The canonical SMILES for 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid is CC(C)(C)NS(=O)(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid?
The InChIKey is CMNHEDWWYBCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)15-20(18,19)14-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11,14-15H,9H2,1-3H3,(H,16,17).
What are the key properties of 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid?
2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfamoylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 114805224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).