2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid

C29H26ClN3O4 — CID 25026773

About 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid

2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid (PubChem CID 25026773) has the molecular formula C29H26ClN3O4 and a molecular weight of 516.00 g/mol. Its IUPAC name is 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
• PubChem CID: 25026773
• Molecular Formula: C29H26ClN3O4
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid
• SMILES: NCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1
• InChI: InChI=1S/C29H26ClN3O4/c30-21-8-3-18(4-9-21)1-2-20-7-12-26-24(16-20)25(29(36)37)17-27(33-26)28(35)32-22(13-14-31)15-19-5-10-23(34)11-6-19/h1-12,16-17,22,34H,13-15,31H2,(H,32,35)(H,36,37)/b2-1+/t22-/m1/s1
• InChIKey: YACPANWEVTWBNS-RDUCDJESSA-N
• XLogP: 5.15
• TPSA: 125.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid (CID 25026773) is 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid is NCC[C@H](Cc1ccc(O)cc1)NC(=O)c1cc(C(=O)O)c2cc(/C=C/c3ccc(Cl)cc3)ccc2n1.

What is the InChIKey of 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid?

The InChIKey is YACPANWEVTWBNS-RDUCDJESSA-N. The full InChI is InChI=1S/C29H26ClN3O4/c30-21-8-3-18(4-9-21)1-2-20-7-12-26-24(16-20)25(29(36)37)17-27(33-26)28(35)32-22(13-14-31)15-19-5-10-23(34)11-6-19/h1-12,16-17,22,34H,13-15,31H2,(H,32,35)(H,36,37)/b2-1+/t22-/m1/s1.

What are the key properties of 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid?

2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid has a molecular weight of 516.00 g/mol, XLogP of 5.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4-amino-1-(4-hydroxyphenyl)butan-2-yl]carbamoyl]-6-[(E)-2-(4-chlorophenyl)ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 25026773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).