2-(butylsulfinylamino)-2-phenylpropanoic acid

C13H19NO3S — CID 140996484

IUPAC2-(butylsulfinylamino)-2-phenylpropanoic acid
SMILESCCCCS(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3S/c1-3-4-10-18(17)14-13(2,12(15)16)11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyDRIMFTFNGLHIPA-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.04
Rot. Bonds7

About 2-(butylsulfinylamino)-2-phenylpropanoic acid

2-(butylsulfinylamino)-2-phenylpropanoic acid (PubChem CID 140996484) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(butylsulfinylamino)-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(butylsulfinylamino)-2-phenylpropanoic acid
PubChem CID140996484
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(butylsulfinylamino)-2-phenylpropanoic acid
SMILESCCCCS(=O)NC(C)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H19NO3S/c1-3-4-10-18(17)14-13(2,12(15)16)11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3,(H,15,16)
InChIKeyDRIMFTFNGLHIPA-UHFFFAOYSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hexanoylamino)-2-phenylpropanoic acid
CID 62487129
2-[(2-pentoxyacetyl)amino]-2-phenylpropanoic acid
CID 66656181
2-phenyl-2-(3-propoxypropanoylamino)propanoic acid
CID 62717159
2-phenyl-2-(2-propylpentanoylamino)propanoic acid
CID 82984964
(2R)-2-acetamido-2-phenylpropanoic acid
CID 91535796
calcium;hydride;2-methyl-2-phenylhexanoic acid
CID 175225013
(2S)-2-(carbamoylamino)-2-phenylpropanoic acid
CID 94456492
(2S)-2-formamido-2-phenylpropanoic acid
CID 86615567
2-[[(2S)-2-aminopentanoyl]amino]-2-phenylpropanoic acid
CID 103870869
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-(tert-butylsulfinylamino)-2-phenylbutanoic acid
CID 118565605

Frequently Asked Questions

What is the IUPAC name of 2-(butylsulfinylamino)-2-phenylpropanoic acid?
The IUPAC name of 2-(butylsulfinylamino)-2-phenylpropanoic acid (CID 140996484) is 2-(butylsulfinylamino)-2-phenylpropanoic acid.
What is the SMILES notation for 2-(butylsulfinylamino)-2-phenylpropanoic acid?
The canonical SMILES for 2-(butylsulfinylamino)-2-phenylpropanoic acid is CCCCS(=O)NC(C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(butylsulfinylamino)-2-phenylpropanoic acid?
The InChIKey is DRIMFTFNGLHIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-3-4-10-18(17)14-13(2,12(15)16)11-8-6-5-7-9-11/h5-9,14H,3-4,10H2,1-2H3,(H,15,16).
What are the key properties of 2-(butylsulfinylamino)-2-phenylpropanoic acid?
2-(butylsulfinylamino)-2-phenylpropanoic acid has a molecular weight of 269.37 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylsulfinylamino)-2-phenylpropanoic acid is sourced from PubChem (CID 140996484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).