acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide

C29H32ClFN4O6 — CID 131733522

About acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide

acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide (PubChem CID 131733522) has the molecular formula C29H32ClFN4O6 and a molecular weight of 587.05 g/mol. Its IUPAC name is acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide.

Molecular Properties

• Compound Name: acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
• PubChem CID: 131733522
• Molecular Formula: C29H32ClFN4O6
• Molecular Weight: 587.05 g/mol
• Exact Mass: 586.20
• IUPAC Name: acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide
• SMILES: CC(=O)OC(=O)[C@@H](O)c1ccccc1.CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F
• InChI: InChI=1S/C19H22ClFN4O2.C10H10O4/c1-3-14(25-10(2)8-16(23)26)12-5-6-13(20)17(18(12)21)19(27)11-4-7-15(22)24-9-11;1-7(11)14-10(13)9(12)8-5-3-2-4-6-8/h4-7,9-10,14,25H,3,8H2,1-2H3,(H2,22,24)(H2,23,26);2-6,9,12H,1H3/t10-,14+;9-/m00/s1
• InChIKey: XIQVEEOFJJKNCK-HXIGGVSSSA-N
• XLogP: 3.80
• TPSA: 174.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.05
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?

The IUPAC name of acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide (CID 131733522) is acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide.

What is the SMILES notation for acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?

The canonical SMILES for acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide is CC(=O)OC(=O)[C@@H](O)c1ccccc1.CC[C@@H](N[C@@H](C)CC(N)=O)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F.

What is the InChIKey of acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?

The InChIKey is XIQVEEOFJJKNCK-HXIGGVSSSA-N. The full InChI is InChI=1S/C19H22ClFN4O2.C10H10O4/c1-3-14(25-10(2)8-16(23)26)12-5-6-13(20)17(18(12)21)19(27)11-4-7-15(22)24-9-11;1-7(11)14-10(13)9(12)8-5-3-2-4-6-8/h4-7,9-10,14,25H,3,8H2,1-2H3,(H2,22,24)(H2,23,26);2-6,9,12H,1H3/t10-,14+;9-/m00/s1.

What are the key properties of acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide?

acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide has a molecular weight of 587.05 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl (2S)-2-hydroxy-2-phenylacetate;(3S)-3-[[(1R)-1-[3-(6-aminopyridine-3-carbonyl)-4-chloro-2-fluorophenyl]propyl]amino]butanamide is sourced from PubChem (CID 131733522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).