(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide

C26H34Cl2N2O3 — CID 100734678

About (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide (PubChem CID 100734678) has the molecular formula C26H34Cl2N2O3 and a molecular weight of 493.48 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
• PubChem CID: 100734678
• Molecular Formula: C26H34Cl2N2O3
• Molecular Weight: 493.48 g/mol
• Exact Mass: 492.19
• IUPAC Name: (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide
• SMILES: CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C
• InChI: InChI=1S/C26H34Cl2N2O3/c1-6-18(5)29-26(32)23(7-2)30(15-19-12-13-21(27)22(28)14-19)25(31)16-33-24-11-9-8-10-20(24)17(3)4/h8-14,17-18,23H,6-7,15-16H2,1-5H3,(H,29,32)/t18-,23-/m0/s1
• InChIKey: VUHCTJLRYOSUFR-MBSDFSHPSA-N
• XLogP: 6.22
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide?

The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide (CID 100734678) is (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide.

What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide?

The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccccc1C(C)C.

What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide?

The InChIKey is VUHCTJLRYOSUFR-MBSDFSHPSA-N. The full InChI is InChI=1S/C26H34Cl2N2O3/c1-6-18(5)29-26(32)23(7-2)30(15-19-12-13-21(27)22(28)14-19)25(31)16-33-24-11-9-8-10-20(24)17(3)4/h8-14,17-18,23H,6-7,15-16H2,1-5H3,(H,29,32)/t18-,23-/m0/s1.

What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide?

(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide has a molecular weight of 493.48 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]butanamide is sourced from PubChem (CID 100734678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).