2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid

C14H20N2O5S — CID 119233408

IUPAC2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid
SMILESCN(CC(=O)NCC(Cc1ccccc1)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-16(22(2,20)21)10-13(17)15-9-12(14(18)19)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXMJVKGYMNDNYGE-UHFFFAOYSA-N
MW328.39 g/mol
LogP-0.06
Rot. Bonds8

About 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid

2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid (PubChem CID 119233408) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid
PubChem CID119233408
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid
SMILESCN(CC(=O)NCC(Cc1ccccc1)C(=O)O)S(C)(=O)=O
InChIInChI=1S/C14H20N2O5S/c1-16(22(2,20)21)10-13(17)15-9-12(14(18)19)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXMJVKGYMNDNYGE-UHFFFAOYSA-N
XLogP-0.06
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-2-anilino-3-methylbutyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 94812038
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]-5-phenylpentanoic acid
CID 120547199
2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732
2-[methyl(methylsulfonyl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 43906894
2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid
CID 119233521
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
2-[methyl(methylsulfonyl)amino]-N-[(1S)-1-phenylethyl]acetamide
CID 30464380
2-benzyl-3-[(2-cyclopentylacetyl)amino]propanoic acid
CID 119233645
2-benzyl-3-[[2-(2-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119234019
2-benzyl-3-[[2-(1,2-oxazol-3-yl)acetyl]amino]propanoic acid
CID 119233717
2-benzyl-3-[[2-(4-ethoxyphenoxy)acetyl]amino]propanoic acid
CID 119233936

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid (CID 119233408) is 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid is CN(CC(=O)NCC(Cc1ccccc1)C(=O)O)S(C)(=O)=O.
What is the InChIKey of 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid?
The InChIKey is XMJVKGYMNDNYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-16(22(2,20)21)10-13(17)15-9-12(14(18)19)8-11-6-4-3-5-7-11/h3-7,12H,8-10H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid?
2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid has a molecular weight of 328.39 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 119233408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).