4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid

C15H22N2O5S — CID 120547199

IUPAC4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
SMILESCN(CC(=O)NC(CCC(=O)O)Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-17(23(2,21)22)11-14(18)16-13(8-9-15(19)20)10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyALYJYFGSVVALRE-UHFFFAOYSA-N
MW342.42 g/mol
LogP0.47
Rot. Bonds9

About 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid

4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid (PubChem CID 120547199) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
PubChem CID120547199
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
SMILESCN(CC(=O)NC(CCC(=O)O)Cc1ccccc1)S(C)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-17(23(2,21)22)11-14(18)16-13(8-9-15(19)20)10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyALYJYFGSVVALRE-UHFFFAOYSA-N
XLogP0.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120546631
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
2-[methyl(methylsulfonyl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 43906894
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
4-[[methyl(3-methylbutan-2-yl)carbamoyl]amino]-5-phenylpentanoic acid
CID 122027271
4-[[[(2R)-2-hydroxypropyl]-methylcarbamoyl]amino]-5-phenylpentanoic acid
CID 122027582
2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid
CID 119233408
5-cyclohexyl-4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]pentanoic acid
CID 122056670
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
4-[3-(2,2-dimethylpropanoylamino)propanoylamino]-5-phenylpentanoic acid
CID 120546957

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid (CID 120547199) is 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid is CN(CC(=O)NC(CCC(=O)O)Cc1ccccc1)S(C)(=O)=O.
What is the InChIKey of 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid?
The InChIKey is ALYJYFGSVVALRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-17(23(2,21)22)11-14(18)16-13(8-9-15(19)20)10-12-6-4-3-5-7-12/h3-7,13H,8-11H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid?
4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid has a molecular weight of 342.42 g/mol, XLogP of 0.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 120547199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).