3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C16H24N2O6 — CID 122006874

IUPAC3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(OC)cc(OCCNC(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C16H24N2O6/c1-11(15(19)20)10-18(2)16(21)17-5-6-24-14-8-12(22-3)7-13(9-14)23-4/h7-9,11H,5-6,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMXYVPHKYLYEFGP-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.44
Rot. Bonds9

About 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122006874) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122006874
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC Name3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(OC)cc(OCCNC(=O)N(C)CC(C)C(=O)O)c1
InChIInChI=1S/C16H24N2O6/c1-11(15(19)20)10-18(2)16(21)17-5-6-24-14-8-12(22-3)7-13(9-14)23-4/h7-9,11H,5-6,10H2,1-4H3,(H,17,21)(H,19,20)
InChIKeyMXYVPHKYLYEFGP-UHFFFAOYSA-N
XLogP1.44
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006806
3-[2-(3-methoxyphenoxy)propylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122004022
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
CID 122007379
3-amino-N-[2-(3,5-dimethoxyphenoxy)ethyl]-2-methylbutanamide
CID 120502387
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833535
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
N-[3-(3,5-dimethoxyphenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119820871
1-[2-(3,5-dimethoxyphenoxy)ethyl]-3-(2-methoxyethyl)urea
CID 112975608
3-[1-(4-methoxyphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 66195659
1-butyl-3-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 108990542

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122006874) is 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is COc1cc(OC)cc(OCCNC(=O)N(C)CC(C)C(=O)O)c1.
What is the InChIKey of 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is MXYVPHKYLYEFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-11(15(19)20)10-18(2)16(21)17-5-6-24-14-8-12(22-3)7-13(9-14)23-4/h7-9,11H,5-6,10H2,1-4H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122006874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).