(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

C24H31BrN2O5 — CID 100729378

About (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100729378) has the molecular formula C24H31BrN2O5 and a molecular weight of 507.43 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100729378
• Molecular Formula: C24H31BrN2O5
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.14
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)c1
• InChI: InChI=1S/C24H31BrN2O5/c1-16(2)13-26-24(29)17(3)27(14-18-7-6-8-19(25)9-18)23(28)15-32-22-11-20(30-4)10-21(12-22)31-5/h6-12,16-17H,13-15H2,1-5H3,(H,26,29)/t17-/m0/s1
• InChIKey: APZOTGAIGXILMZ-KRWDZBQOSA-N
• XLogP: 4.03
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100729378) is (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is COc1cc(OC)cc(OCC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)c1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is APZOTGAIGXILMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31BrN2O5/c1-16(2)13-26-24(29)17(3)27(14-18-7-6-8-19(25)9-18)23(28)15-32-22-11-20(30-4)10-21(12-22)31-5/h6-12,16-17H,13-15H2,1-5H3,(H,26,29)/t17-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 507.43 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100729378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).