4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid

C14H19Cl2N3O4 — CID 122022871

IUPAC4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)(COc1ncc(Cl)cc1Cl)NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19Cl2N3O4/c1-14(2,19-13(22)17-5-3-4-11(20)21)8-23-12-10(16)6-9(15)7-18-12/h6-7H,3-5,8H2,1-2H3,(H,20,21)(H2,17,19,22)
InChIKeyVZQHKXMWJMLZOW-UHFFFAOYSA-N
MW364.23 g/mol
LogP2.71
Rot. Bonds8

About 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid

4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid (PubChem CID 122022871) has the molecular formula C14H19Cl2N3O4 and a molecular weight of 364.23 g/mol. Its IUPAC name is 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid
PubChem CID122022871
Molecular FormulaC14H19Cl2N3O4
Molecular Weight364.23 g/mol
Exact Mass363.08
IUPAC Name4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid
SMILESCC(C)(COc1ncc(Cl)cc1Cl)NC(=O)NCCCC(=O)O
InChIInChI=1S/C14H19Cl2N3O4/c1-14(2,19-13(22)17-5-3-4-11(20)21)8-23-12-10(16)6-9(15)7-18-12/h6-7H,3-5,8H2,1-2H3,(H,20,21)(H2,17,19,22)
InChIKeyVZQHKXMWJMLZOW-UHFFFAOYSA-N
XLogP2.71
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.23
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethylcarbamoylamino]butanoic acid
CID 122003521
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
3-[[2-methyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamoylamino]propanoic acid
CID 122017928
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
methyl 3-[[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]amino]methyl]furan-2-carboxylate
CID 71911813
3-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoylamino]propanoic acid
CID 122016249
4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330626
3-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900876
2-amino-N-[2-[(3,5-dichloro-2-pyridinyl)oxy]ethyl]propanamide
CID 119900842
4-[(3,5-dichloro-4-methoxyphenyl)carbamoylamino]butanoic acid
CID 122078626
4-[(5-chloro-2-pyridinyl)amino]butanoic acid
CID 24698899
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid (CID 122022871) is 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid is CC(C)(COc1ncc(Cl)cc1Cl)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid?
The InChIKey is VZQHKXMWJMLZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O4/c1-14(2,19-13(22)17-5-3-4-11(20)21)8-23-12-10(16)6-9(15)7-18-12/h6-7H,3-5,8H2,1-2H3,(H,20,21)(H2,17,19,22).
What are the key properties of 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid?
4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid has a molecular weight of 364.23 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3,5-dichloro-2-pyridinyl)oxy]-2-methylpropan-2-yl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122022871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).