methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate

C16H20BrNO6 — CID 102337466

IUPACmethyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1ccc(Br)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO6/c1-15(2,3)24-14(21)18(22)16(4,13(20)23-5)12(19)10-6-8-11(17)9-7-10/h6-9,22H,1-5H3
InChIKeyXCYKDWKSGZYOED-UHFFFAOYSA-N
MW402.24 g/mol
LogP3.19
Rot. Bonds4

About methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate

methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate (PubChem CID 102337466) has the molecular formula C16H20BrNO6 and a molecular weight of 402.24 g/mol. Its IUPAC name is methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate
PubChem CID102337466
Molecular FormulaC16H20BrNO6
Molecular Weight402.24 g/mol
Exact Mass401.05
IUPAC Namemethyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1ccc(Br)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20BrNO6/c1-15(2,3)24-14(21)18(22)16(4,13(20)23-5)12(19)10-6-8-11(17)9-7-10/h6-9,22H,1-5H3
InChIKeyXCYKDWKSGZYOED-UHFFFAOYSA-N
XLogP3.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate (CID 102337466) is methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate is COC(=O)C(C)(C(=O)c1ccc(Br)cc1)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
The InChIKey is XCYKDWKSGZYOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO6/c1-15(2,3)24-14(21)18(22)16(4,13(20)23-5)12(19)10-6-8-11(17)9-7-10/h6-9,22H,1-5H3.
What are the key properties of methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate has a molecular weight of 402.24 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-bromophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 102337466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).