2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid

C25H24ClN3O4 — CID 20653510

IUPAC2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)C(=O)O
InChIInChI=1S/C25H24ClN3O4/c1-14-5-4-6-19(26)22(14)24(31)29-20(25(32)33)13-17-7-9-18(10-8-17)28-23(30)21-15(2)11-12-27-16(21)3/h4-12,20H,13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyCJUQWOHZZWOXKL-UHFFFAOYSA-N
MW465.94 g/mol
LogP4.34
Rot. Bonds7

About 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid

2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 20653510) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID20653510
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)C(=O)O
InChIInChI=1S/C25H24ClN3O4/c1-14-5-4-6-19(26)22(14)24(31)29-20(25(32)33)13-17-7-9-18(10-8-17)28-23(30)21-15(2)11-12-27-16(21)3/h4-12,20H,13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33)
InChIKeyCJUQWOHZZWOXKL-UHFFFAOYSA-N
XLogP4.34
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid (CID 20653510) is 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid is Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(C)ccnc2C)cc1)C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is CJUQWOHZZWOXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c1-14-5-4-6-19(26)22(14)24(31)29-20(25(32)33)13-17-7-9-18(10-8-17)28-23(30)21-15(2)11-12-27-16(21)3/h4-12,20H,13H2,1-3H3,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 465.94 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,4-dimethylpyridine-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20653510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).