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

C25H25Cl2N3O4 — CID 24865625

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-15-13-16(9-10-21(15)34-12-11-17-5-3-8-22(28-2)29-17)14-20(25(32)33)30-24(31)23-18(26)6-4-7-19(23)27/h3-10,13,20H,11-12,14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyAYXKDCNGRBXXLP-FQEVSTJZSA-N
MW502.40 g/mol
LogP4.79
Rot. Bonds10

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 24865625) 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-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
PubChem CID24865625
Molecular FormulaC25H25Cl2N3O4
Molecular Weight502.40 g/mol
Exact Mass501.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
SMILESCNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1
InChIInChI=1S/C25H25Cl2N3O4/c1-15-13-16(9-10-21(15)34-12-11-17-5-3-8-22(28-2)29-17)14-20(25(32)33)30-24(31)23-18(26)6-4-7-19(23)27/h3-10,13,20H,11-12,14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyAYXKDCNGRBXXLP-FQEVSTJZSA-N
XLogP4.79
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 24865625) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2C)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
The InChIKey is AYXKDCNGRBXXLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H25Cl2N3O4/c1-15-13-16(9-10-21(15)34-12-11-17-5-3-8-22(28-2)29-17)14-20(25(32)33)30-24(31)23-18(26)6-4-7-19(23)27/h3-10,13,20H,11-12,14H2,1-2H3,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 502.40 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[3-methyl-4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 24865625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).