(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid

C22H18Cl2N4O4 — CID 20711845

IUPAC(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCc1ncccc1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIInChI=1S/C22H18Cl2N4O4/c1-12-15(3-2-8-26-12)20(29)27-14-6-4-13(5-7-14)9-18(22(31)32)28-21(30)19-16(23)10-25-11-17(19)24/h2-8,10-11,18H,9H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1
InChIKeyJQOXUOMHNLUWHS-SFHVURJKSA-N
MW473.32 g/mol
LogP3.77
Rot. Bonds7

About (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid

(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 20711845) has the molecular formula C22H18Cl2N4O4 and a molecular weight of 473.32 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID20711845
Molecular FormulaC22H18Cl2N4O4
Molecular Weight473.32 g/mol
Exact Mass472.07
IUPAC Name(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCc1ncccc1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1
InChIInChI=1S/C22H18Cl2N4O4/c1-12-15(3-2-8-26-12)20(29)27-14-6-4-13(5-7-14)9-18(22(31)32)28-21(30)19-16(23)10-25-11-17(19)24/h2-8,10-11,18H,9H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1
InChIKeyJQOXUOMHNLUWHS-SFHVURJKSA-N
XLogP3.77
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid (CID 20711845) is (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid is Cc1ncccc1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cncc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is JQOXUOMHNLUWHS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H18Cl2N4O4/c1-12-15(3-2-8-26-12)20(29)27-14-6-4-13(5-7-14)9-18(22(31)32)28-21(30)19-16(23)10-25-11-17(19)24/h2-8,10-11,18H,9H2,1H3,(H,27,29)(H,28,30)(H,31,32)/t18-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid?
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 473.32 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[4-[(2-methylpyridine-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20711845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).