2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid

C15H21NO5 — CID 81084522

IUPAC2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCOc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C15H21NO5/c1-10-5-4-6-11(2)14(10)21-8-7-13(17)16-12(9-20-3)15(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVXJIHRKKUMGTPB-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.29
Rot. Bonds8

About 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid

2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid (PubChem CID 81084522) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
PubChem CID81084522
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)CCOc1c(C)cccc1C)C(=O)O
InChIInChI=1S/C15H21NO5/c1-10-5-4-6-11(2)14(10)21-8-7-13(17)16-12(9-20-3)15(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyVXJIHRKKUMGTPB-UHFFFAOYSA-N
XLogP1.29
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,3-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084679
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823695
(2S)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136603
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutan-2-yl)propanamide
CID 115283597
3-(2,6-dimethylphenoxy)-N-(3-hydroxy-4-methoxybutyl)propanamide
CID 103877668
2-[3-(3,4-dichlorophenoxy)propanoylamino]-3-methoxypropanoic acid
CID 81084815
3-[2-(2-aminopropyl)-6-methylphenoxy]-N-propan-2-ylpropanamide
CID 115958129
2-[3-(3-aminophenyl)propanoylamino]-3-methoxypropanoic acid
CID 115341613
2-(3-ethoxypropanoylamino)-3-methoxypropanoic acid
CID 81076376
2-[3-(benzenesulfonyl)propanoylamino]-3-methoxypropanoic acid
CID 81085149
3-(2,6-dimethylphenoxy)-N-(4-hydroxybutyl)propanamide
CID 106843337

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid (CID 81084522) is 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid is COCC(NC(=O)CCOc1c(C)cccc1C)C(=O)O.
What is the InChIKey of 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid?
The InChIKey is VXJIHRKKUMGTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-10-5-4-6-11(2)14(10)21-8-7-13(17)16-12(9-20-3)15(18)19/h4-6,12H,7-9H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid?
2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-dimethylphenoxy)propanoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81084522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).