2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid

C14H19NO6S — CID 119358763

IUPAC2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO6S/c1-10(14(17)18)15(2)13(16)8-9-21-11-4-6-12(7-5-11)22(3,19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyZMHZUNCXCSRUIU-UHFFFAOYSA-N
MW329.37 g/mol
LogP0.79
Rot. Bonds7

About 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid

2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid (PubChem CID 119358763) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
PubChem CID119358763
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)CCOc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H19NO6S/c1-10(14(17)18)15(2)13(16)8-9-21-11-4-6-12(7-5-11)22(3,19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18)
InChIKeyZMHZUNCXCSRUIU-UHFFFAOYSA-N
XLogP0.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl(3-phenoxypropanoyl)amino]propanoic acid
CID 62626003
2-[methyl-[2-(4-methylsulfonylphenoxy)ethyl]amino]propanoic acid
CID 119913162
2-[methyl-[3-(4-propan-2-ylphenoxy)propanoyl]amino]propanoic acid
CID 119208995
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-phenoxypropanamide
CID 75870195
N-methyl-4-(4-methylsulfonylphenoxy)-N-[(2S)-pentan-2-yl]butanamide
CID 94815849
2-[4-(4-bromophenoxy)butanoyl-methylamino]propanoic acid
CID 62626731
2-[4-(4-fluorophenoxy)butanoyl-methylamino]propanoic acid
CID 62628008
2-methyl-3-[methyl-[5-(4-methylsulfonylphenoxy)pentanoyl]amino]propanoic acid
CID 122111798
2-[4-(4-methylsulfonylphenoxy)butanoyl-propan-2-ylamino]acetic acid
CID 119198017
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
CID 119358257
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
4-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]butanoic acid
CID 119134959

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid?
The IUPAC name of 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid (CID 119358763) is 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid is CC(C(=O)O)N(C)C(=O)CCOc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid?
The InChIKey is ZMHZUNCXCSRUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-10(14(17)18)15(2)13(16)8-9-21-11-4-6-12(7-5-11)22(3,19)20/h4-7,10H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid?
2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid has a molecular weight of 329.37 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(4-methylsulfonylphenoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 119358763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).