methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate

C22H26BrNO3 — CID 122222125

IUPACmethyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)C(Br)c1ccccc1
InChIInChI=1S/C22H26BrNO3/c1-16(2)14-19(22(26)27-3)24(15-17-10-6-4-7-11-17)21(25)20(23)18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3/t19-,20?/m0/s1
InChIKeySXNWRQLFLVBPSC-XJDOXCRVSA-N
MW432.36 g/mol
LogP4.74
Rot. Bonds8

About methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate

methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate (PubChem CID 122222125) has the molecular formula C22H26BrNO3 and a molecular weight of 432.36 g/mol. Its IUPAC name is methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
PubChem CID122222125
Molecular FormulaC22H26BrNO3
Molecular Weight432.36 g/mol
Exact Mass431.11
IUPAC Namemethyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)C(Br)c1ccccc1
InChIInChI=1S/C22H26BrNO3/c1-16(2)14-19(22(26)27-3)24(15-17-10-6-4-7-11-17)21(25)20(23)18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3/t19-,20?/m0/s1
InChIKeySXNWRQLFLVBPSC-XJDOXCRVSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate (CID 122222125) is methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)C(Br)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate?
The InChIKey is SXNWRQLFLVBPSC-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H26BrNO3/c1-16(2)14-19(22(26)27-3)24(15-17-10-6-4-7-11-17)21(25)20(23)18-12-8-5-9-13-18/h4-13,16,19-20H,14-15H2,1-3H3/t19-,20?/m0/s1.
What are the key properties of methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate?
methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate has a molecular weight of 432.36 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[benzyl-(2-bromo-2-phenylacetyl)amino]-4-methylpentanoate is sourced from PubChem (CID 122222125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).