3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C13H17Cl2N3O4 — CID 122006806

IUPAC3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCOc1ncc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2N3O4/c1-8(12(19)20)7-18(2)13(21)16-3-4-22-11-10(15)5-9(14)6-17-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,21)(H,19,20)
InChIKeySTUQWWSJBYYPFG-UHFFFAOYSA-N
MW350.20 g/mol
LogP2.13
Rot. Bonds7

About 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122006806) has the molecular formula C13H17Cl2N3O4 and a molecular weight of 350.20 g/mol. Its IUPAC name is 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122006806
Molecular FormulaC13H17Cl2N3O4
Molecular Weight350.20 g/mol
Exact Mass349.06
IUPAC Name3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCOc1ncc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C13H17Cl2N3O4/c1-8(12(19)20)7-18(2)13(21)16-3-4-22-11-10(15)5-9(14)6-17-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,21)(H,19,20)
InChIKeySTUQWWSJBYYPFG-UHFFFAOYSA-N
XLogP2.13
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900842
2-methyl-3-[methyl-[2-[[3-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoyl]amino]propanoic acid
CID 122007379
3-[2-(3,5-dimethoxyphenoxy)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006874
3-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900876
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]pyridine-4-carboxamide
CID 75381423
2-methyl-3-[methyl-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoyl]amino]propanoic acid
CID 64530195
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]thiadiazole-4-carboxamide
CID 71917382
3-[2-[(3-chloro-2-pyridinyl)oxy]ethyl]-1-methyl-1-[(1S)-1-pyridin-3-ylethyl]urea
CID 97089202
(2S)-2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methylsulfanylbutanamide;dihydrochloride
CID 119900821
3-[2-(3,5-dimethylphenyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003314
2-methyl-3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
CID 63833535
N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 71969137

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122006806) is 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCOc1ncc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is STUQWWSJBYYPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O4/c1-8(12(19)20)7-18(2)13(21)16-3-4-22-11-10(15)5-9(14)6-17-11/h5-6,8H,3-4,7H2,1-2H3,(H,16,21)(H,19,20).
What are the key properties of 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 350.20 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122006806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).