3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid

C24H32ClNO3 — CID 149402810

About 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid

3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (PubChem CID 149402810) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
• PubChem CID: 149402810
• Molecular Formula: C24H32ClNO3
• Molecular Weight: 417.98 g/mol
• Exact Mass: 417.21
• IUPAC Name: 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid
• SMILES: CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C2CC2C(C)C)c(Cl)c1
• InChI: InChI=1S/C24H32ClNO3/c1-14(2)18-11-19(18)17-7-6-16(10-21(17)25)24(5)12-22(27)26(9-8-23(28)29)13-20(24)15(3)4/h6-7,10,13-15,18-19H,8-9,11-12H2,1-5H3,(H,28,29)/t18?,19?,24-/m0/s1
• InChIKey: YPSMNTCWQNNALU-MORLXBONSA-N
• XLogP: 5.60
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.98
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?

The IUPAC name of 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid (CID 149402810) is 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?

The canonical SMILES for 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is CC(C)C1=CN(CCC(=O)O)C(=O)C[C@@]1(C)c1ccc(C2CC2C(C)C)c(Cl)c1.

What is the InChIKey of 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?

The InChIKey is YPSMNTCWQNNALU-MORLXBONSA-N. The full InChI is InChI=1S/C24H32ClNO3/c1-14(2)18-11-19(18)17-7-6-16(10-21(17)25)24(5)12-22(27)26(9-8-23(28)29)13-20(24)15(3)4/h6-7,10,13-15,18-19H,8-9,11-12H2,1-5H3,(H,28,29)/t18?,19?,24-/m0/s1.

What are the key properties of 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid?

3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid has a molecular weight of 417.98 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[3-chloro-4-(2-propan-2-ylcyclopropyl)phenyl]-4-methyl-2-oxo-5-propan-2-yl-3H-pyridin-1-yl]propanoic acid is sourced from PubChem (CID 149402810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).