(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide

C25H32Cl2N2O3 — CID 100742518

About (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide (PubChem CID 100742518) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
• PubChem CID: 100742518
• Molecular Formula: C25H32Cl2N2O3
• Molecular Weight: 479.45 g/mol
• Exact Mass: 478.18
• IUPAC Name: (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
• SMILES: CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C
• InChI: InChI=1S/C25H32Cl2N2O3/c1-6-17(4)28-25(31)22(7-2)29(14-19-20(26)11-9-12-21(19)27)24(30)15-32-23-13-8-10-16(3)18(23)5/h8-13,17,22H,6-7,14-15H2,1-5H3,(H,28,31)/t17-,22+/m1/s1
• InChIKey: XMAQFUSUBVERHB-VGSWGCGISA-N
• XLogP: 5.71
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.45
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide (CID 100742518) is (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1cccc(C)c1C.

What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?

The InChIKey is XMAQFUSUBVERHB-VGSWGCGISA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-6-17(4)28-25(31)22(7-2)29(14-19-20(26)11-9-12-21(19)27)24(30)15-32-23-13-8-10-16(3)18(23)5/h8-13,17,22H,6-7,14-15H2,1-5H3,(H,28,31)/t17-,22+/m1/s1.

What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide?

(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide has a molecular weight of 479.45 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100742518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).