(2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H35ClN2O4 — CID 59578472

About (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 59578472) has the molecular formula C26H35ClN2O4 and a molecular weight of 475.03 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 59578472
• Molecular Formula: C26H35ClN2O4
• Molecular Weight: 475.03 g/mol
• Exact Mass: 474.23
• IUPAC Name: (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(CNC(=O)CC(C)(C)C)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C26H35ClN2O4/c1-15-19(14-28-20(30)13-25(3,4)5)29-16(2)22(23(24(31)32)33-26(6,7)8)21(15)17-9-11-18(27)12-10-17/h9-12,23H,13-14H2,1-8H3,(H,28,30)(H,31,32)/t23-/m0/s1
• InChIKey: SXXDTFQYODWNLE-QHCPKHFHSA-N
• XLogP: 6.01
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.03
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 59578472) is (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(CNC(=O)CC(C)(C)C)c(C)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is SXXDTFQYODWNLE-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35ClN2O4/c1-15-19(14-28-20(30)13-25(3,4)5)29-16(2)22(23(24(31)32)33-26(6,7)8)21(15)17-9-11-18(27)12-10-17/h9-12,23H,13-14H2,1-8H3,(H,28,30)(H,31,32)/t23-/m0/s1.

What are the key properties of (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 475.03 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4-chlorophenyl)-6-[(3,3-dimethylbutanoylamino)methyl]-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 59578472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).