Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate

C₂₄H₂₈BrNO₅ — CID 153488908

About Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate

Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate (PubChem CID 153488908) has the molecular formula C₂₄H₂₈BrNO₅ and a molecular weight of 490.39 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
• PubChem CID: 153488908
• Molecular Formula: C₂₄H₂₈BrNO₅
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.12
• IUPAC Name: benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate
• SMILES: Cc1ccc(COC(=O)CN(C(=O)CBr)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1
• InChI: InChI=1S/C24H28BrNO5/c1-17(2)23(24(29)31-16-19-7-5-4-6-8-19)26(21(27)13-25)14-22(28)30-15-20-11-9-18(3)10-12-20/h4-12,17,23H,13-16H2,1-3H3/t23-/m0/s1
• InChIKey: FHJXDVFGKPRMOC-QHCPKHFHSA-N
• XLogP: 4.03
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?

The IUPAC name of Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate (CID 153488908) is benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate.

What is the SMILES notation for Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?

The canonical SMILES for Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate is Cc1ccc(COC(=O)CN(C(=O)CBr)[C@H](C(=O)OCc2ccccc2)C(C)C)cc1.

What is the InChIKey of Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?

The InChIKey is FHJXDVFGKPRMOC-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28BrNO5/c1-17(2)23(24(29)31-16-19-7-5-4-6-8-19)26(21(27)13-25)14-22(28)30-15-20-11-9-18(3)10-12-20/h4-12,17,23H,13-16H2,1-3H3/t23-/m0/s1.

What are the key properties of Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate?

Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate has a molecular weight of 490.39 g/mol, XLogP of 4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl (2S)-2-[(2-bromoacetyl)-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 153488908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153488908 — identifiers, structure, computed properties (public domain)

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