(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

C24H15Cl4N3O3 — CID 11973747

IUPAC(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H15Cl4N3O3/c25-14-2-1-3-15(26)21(14)19-7-5-13-8-12(4-6-18(13)30-19)9-20(24(33)34)31-23(32)22-16(27)10-29-11-17(22)28/h1-8,10-11,20H,9H2,(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyWHFKNCUAYKVBQL-FQEVSTJZSA-N
MW535.21 g/mol
LogP6.34
Rot. Bonds6

About (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid

(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (PubChem CID 11973747) has the molecular formula C24H15Cl4N3O3 and a molecular weight of 535.21 g/mol. Its IUPAC name is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
PubChem CID11973747
Molecular FormulaC24H15Cl4N3O3
Molecular Weight535.21 g/mol
Exact Mass532.99
IUPAC Name(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cncc1Cl
InChIInChI=1S/C24H15Cl4N3O3/c25-14-2-1-3-15(26)21(14)19-7-5-13-8-12(4-6-18(13)30-19)9-20(24(33)34)31-23(32)22-16(27)10-29-11-17(22)28/h1-8,10-11,20H,9H2,(H,31,32)(H,33,34)/t20-/m0/s1
InChIKeyWHFKNCUAYKVBQL-FQEVSTJZSA-N
XLogP6.34
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.21
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid (CID 11973747) is (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3Cl)ccc2c1)C(=O)O)c1c(Cl)cncc1Cl.
What is the InChIKey of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
The InChIKey is WHFKNCUAYKVBQL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H15Cl4N3O3/c25-14-2-1-3-15(26)21(14)19-7-5-13-8-12(4-6-18(13)30-19)9-20(24(33)34)31-23(32)22-16(27)10-29-11-17(22)28/h1-8,10-11,20H,9H2,(H,31,32)(H,33,34)/t20-/m0/s1.
What are the key properties of (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid?
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid has a molecular weight of 535.21 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 11973747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).