(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C25H25Cl2N3O4 — CID 59665402

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-30(2)22-8-3-5-17(28-22)13-14-34-18-11-9-16(10-12-18)15-21(25(32)33)29-24(31)23-19(26)6-4-7-20(23)27/h3-12,21H,13-15H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyFKASXWSDVMDKSE-NRFANRHFSA-N
MW502.40 g/mol
LogP4.50
Rot. Bonds10

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 59665402) has the molecular formula C25H25Cl2N3O4 and a molecular weight of 502.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID59665402
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-30(2)22-8-3-5-17(28-22)13-14-34-18-11-9-16(10-12-18)15-21(25(32)33)29-24(31)23-19(26)6-4-7-20(23)27/h3-12,21H,13-15H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1
InChIKeyFKASXWSDVMDKSE-NRFANRHFSA-N
XLogP4.50
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 59665402) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CN(C)c1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is FKASXWSDVMDKSE-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c1-30(2)22-8-3-5-17(28-22)13-14-34-18-11-9-16(10-12-18)15-21(25(32)33)29-24(31)23-19(26)6-4-7-20(23)27/h3-12,21H,13-15H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 502.40 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(dimethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 59665402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).