3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid

C13H17NO4 — CID 116819740

IUPAC3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid
SMILESCc1cccc(C)c1OC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(2)12(9)18-13(17)14(3)8-7-11(15)16/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyXBAICOWVYDPNTM-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.21
Rot. Bonds4

About 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid

3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid (PubChem CID 116819740) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid
PubChem CID116819740
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid
SMILESCc1cccc(C)c1OC(=O)N(C)CCC(=O)O
InChIInChI=1S/C13H17NO4/c1-9-5-4-6-10(2)12(9)18-13(17)14(3)8-7-11(15)16/h4-6H,7-8H2,1-3H3,(H,15,16)
InChIKeyXBAICOWVYDPNTM-UHFFFAOYSA-N
XLogP2.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl-(2,3,6-trimethylphenoxy)carbonylamino]propanoic acid
CID 116819746
methyl 3-[[2-(2,6-dimethylphenoxy)acetyl]-methylamino]propanoate
CID 61031441
3-[methyl(3-phenylpropanoylperoxycarbonyl)amino]propanoic acid
CID 57097020
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393
(2-amino-6-methylphenyl) N,N-dimethylcarbamate
CID 131207405
3-[3-(2,3-dimethylphenoxy)propylcarbamoyl-methylamino]propanoic acid
CID 122012189
3-[methyl-[3-(7-methyl-1H-indol-3-yl)propanoyl]amino]propanoic acid
CID 119233339
3-[methyl-[2-(3-methyl-2-pyridinyl)acetyl]amino]propanoic acid
CID 107147133
3-[methyl-(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 60989846
3-[(2-hydroxy-2-phenylacetyl)-methylamino]propanoic acid
CID 60989999
3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid
CID 119362723
(2,6-dimethylphenyl) 2-chloroacetate
CID 54160838

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid (CID 116819740) is 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid is Cc1cccc(C)c1OC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid?
The InChIKey is XBAICOWVYDPNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)12(9)18-13(17)14(3)8-7-11(15)16/h4-6H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid?
3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethylphenoxy)carbonyl-methylamino]propanoic acid is sourced from PubChem (CID 116819740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).