2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid

C22H24Cl2N2O4 — CID 170158074

IUPAC2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)cn1)C(=O)O
InChIInChI=1S/C22H24Cl2N2O4/c1-3-22(4-2,21(28)29)26-20(27)18-10-15(14-7-8-16(23)17(24)9-14)19(11-25-18)30-12-13-5-6-13/h7-11,13H,3-6,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyRUWDFRBTPNSHMP-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.22
Rot. Bonds9

About 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid

2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid (PubChem CID 170158074) has the molecular formula C22H24Cl2N2O4 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid
PubChem CID170158074
Molecular FormulaC22H24Cl2N2O4
Molecular Weight451.35 g/mol
Exact Mass450.11
IUPAC Name2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)cn1)C(=O)O
InChIInChI=1S/C22H24Cl2N2O4/c1-3-22(4-2,21(28)29)26-20(27)18-10-15(14-7-8-16(23)17(24)9-14)19(11-25-18)30-12-13-5-6-13/h7-11,13H,3-6,12H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyRUWDFRBTPNSHMP-UHFFFAOYSA-N
XLogP5.22
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid (CID 170158074) is 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1cc(-c2ccc(Cl)c(Cl)c2)c(OCC2CC2)cn1)C(=O)O.
What is the InChIKey of 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
The InChIKey is RUWDFRBTPNSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O4/c1-3-22(4-2,21(28)29)26-20(27)18-10-15(14-7-8-16(23)17(24)9-14)19(11-25-18)30-12-13-5-6-13/h7-11,13H,3-6,12H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid?
2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid has a molecular weight of 451.35 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopropylmethoxy)-4-(3,4-dichlorophenyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 170158074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).