3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid

C12H17NO4S — CID 82326336

IUPAC3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)CCc1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(16,17)13(10-8-12(14)15)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyUAQCPUGHCGIUCS-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.97
Rot. Bonds7

About 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid

3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid (PubChem CID 82326336) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid
PubChem CID82326336
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid
SMILESCS(=O)(=O)N(CCC(=O)O)CCc1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(16,17)13(10-8-12(14)15)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15)
InChIKeyUAQCPUGHCGIUCS-UHFFFAOYSA-N
XLogP0.97
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140705
N-benzyl-N-methyl-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7326582
2-methyl-N-[2-[methylsulfonyl(2-phenylethyl)amino]ethyl]benzamide
CID 113067498
N-[2-(dimethylsulfamoylamino)ethyl]-N-(2-phenylethyl)methanesulfonamide
CID 113067541
3-[methylsulfonyl(3-phenylpropyl)amino]-N-prop-2-enylpropanamide
CID 113140690
N-cyclopropyl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140689
N-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-N-(2-phenylethyl)methanesulfonamide
CID 113140199
N-butan-2-yl-3-[methylsulfonyl(3-phenylpropyl)amino]propanamide
CID 113140692
N-(2,6-dimethylphenyl)-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 113151862
3-[2-(3-methoxyphenyl)ethyl-methylsulfonylamino]-N-phenylpropanamide
CID 113140448
2-methoxy-N-[2-[methylsulfonyl(2-phenylethyl)amino]ethyl]benzamide
CID 113067504
3-[2-(4-methoxyphenyl)ethyl-methylsulfonylamino]-N-methyl-N-phenylpropanamide
CID 113140488

Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid (CID 82326336) is 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid is CS(=O)(=O)N(CCC(=O)O)CCc1ccccc1.
What is the InChIKey of 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid?
The InChIKey is UAQCPUGHCGIUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(16,17)13(10-8-12(14)15)9-7-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,14,15).
What are the key properties of 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid?
3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfonyl(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 82326336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).