methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C11H18BrNO5 — CID 59863619

IUPACmethyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C11H18BrNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)/t7-/m0/s1
InChIKeyRAPKIBJVSWNAEU-ZETCQYMHSA-N
MW324.17 g/mol
LogP1.41
Rot. Bonds5

About methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 59863619) has the molecular formula C11H18BrNO5 and a molecular weight of 324.17 g/mol. Its IUPAC name is methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID59863619
Molecular FormulaC11H18BrNO5
Molecular Weight324.17 g/mol
Exact Mass323.04
IUPAC Namemethyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C11H18BrNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)/t7-/m0/s1
InChIKeyRAPKIBJVSWNAEU-ZETCQYMHSA-N
XLogP1.41
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 59863619) is methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)CBr.
What is the InChIKey of methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is RAPKIBJVSWNAEU-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18BrNO5/c1-11(2,3)18-10(16)13-7(8(14)6-12)5-9(15)17-4/h7H,5-6H2,1-4H3,(H,13,16)/t7-/m0/s1.
What are the key properties of methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 324.17 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 59863619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).