benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C28H32BrNO3 — CID 118583977

About benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118583977) has the molecular formula C28H32BrNO3 and a molecular weight of 510.47 g/mol. Its IUPAC name is benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118583977
• Molecular Formula: C28H32BrNO3
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: Cc1ccc(-c2c(C)c(Br)c(N)c(C)c2[C@H](OC(C)(C)C)C(=O)OCc2ccccc2)cc1
• InChI: InChI=1S/C28H32BrNO3/c1-17-12-14-21(15-13-17)22-18(2)24(29)25(30)19(3)23(22)26(33-28(4,5)6)27(31)32-16-20-10-8-7-9-11-20/h7-15,26H,16,30H2,1-6H3/t26-/m0/s1
• InChIKey: KZJWRWJXYVGLCM-SANMLTNESA-N
• XLogP: 7.22
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118583977) is benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1ccc(-c2c(C)c(Br)c(N)c(C)c2[C@H](OC(C)(C)C)C(=O)OCc2ccccc2)cc1.

What is the InChIKey of benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is KZJWRWJXYVGLCM-SANMLTNESA-N. The full InChI is InChI=1S/C28H32BrNO3/c1-17-12-14-21(15-13-17)22-18(2)24(29)25(30)19(3)23(22)26(33-28(4,5)6)27(31)32-16-20-10-8-7-9-11-20/h7-15,26H,16,30H2,1-6H3/t26-/m0/s1.

What are the key properties of benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 510.47 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[3-amino-4-bromo-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118583977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).