methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate

C20H23NO6 — CID 102337467

IUPACmethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1cccc2ccccc12)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO6/c1-19(2,3)27-18(24)21(25)20(4,17(23)26-5)16(22)15-12-8-10-13-9-6-7-11-14(13)15/h6-12,25H,1-5H3
InChIKeyJGRULJFARCEKPU-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.58
Rot. Bonds4

About methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate

methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate (PubChem CID 102337467) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate
PubChem CID102337467
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namemethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1cccc2ccccc12)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C20H23NO6/c1-19(2,3)27-18(24)21(25)20(4,17(23)26-5)16(22)15-12-8-10-13-9-6-7-11-14(13)15/h6-12,25H,1-5H3
InChIKeyJGRULJFARCEKPU-UHFFFAOYSA-N
XLogP3.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.58
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 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate?
The IUPAC name of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate (CID 102337467) is methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate.
What is the SMILES notation for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate?
The canonical SMILES for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate is COC(=O)C(C)(C(=O)c1cccc2ccccc12)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate?
The InChIKey is JGRULJFARCEKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c1-19(2,3)27-18(24)21(25)20(4,17(23)26-5)16(22)15-12-8-10-13-9-6-7-11-14(13)15/h6-12,25H,1-5H3.
What are the key properties of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate?
methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate has a molecular weight of 373.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-naphthalen-1-yl-3-oxopropanoate is sourced from PubChem (CID 102337467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).