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

C17H23NO6 — CID 102337463

IUPACmethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1ccc(C)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-11-7-9-12(10-8-11)13(19)17(5,14(20)23-6)18(22)15(21)24-16(2,3)4/h7-10,22H,1-6H3
InChIKeyKXPBMNVZCCUHCI-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.74
Rot. Bonds4

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

methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate (PubChem CID 102337463) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate
PubChem CID102337463
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Namemethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1ccc(C)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-11-7-9-12(10-8-11)13(19)17(5,14(20)23-6)18(22)15(21)24-16(2,3)4/h7-10,22H,1-6H3
InChIKeyKXPBMNVZCCUHCI-UHFFFAOYSA-N
XLogP2.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.74
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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Related Compounds

Diethyl 2-acetamido-2-[2-(4-octanoylphenyl)ethyl]propanedioate
CID 10939258
methyl (E,2R)-2-acetamido-2-benzoyl-5-phenylpent-4-enoate
CID 11046368
methyl (2R)-2-acetamido-2-benzoylpent-4-enoate
CID 11425839
methyl (E,2R)-2-acetamido-2-benzoyloct-4-enoate
CID 100965048
Methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
CID 70972403
methyl (E)-2-acetamido-2-benzoyloct-4-enoate
CID 9818405
Methyl 2-acetamido-2-benzoylpent-4-enoate
CID 9925546
Ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate
CID 102337461
Ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-3-phenylpropanoate
CID 102337462
Boc-DL-N(OH)aMeGly(CO2Me)-Ph(4-Cl)
CID 102337464
Boc-DL-N(OH)aMeGly(CO2Me)-Ph(4-Br)
CID 102337466
Boc-DL-N(OH)aMeGly(CO2Me)-naphth-1-yl
CID 102337467

Frequently Asked Questions

What is the IUPAC name of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate?
The IUPAC name of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate (CID 102337463) is methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate is COC(=O)C(C)(C(=O)c1ccc(C)cc1)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-(4-methylphenyl)-3-oxopropanoate?
The InChIKey is KXPBMNVZCCUHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-11-7-9-12(10-8-11)13(19)17(5,14(20)23-6)18(22)15(21)24-16(2,3)4/h7-10,22H,1-6H3.
What are the key properties of methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate?
methyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(4-methylphenyl)-3-oxopropanoate has a molecular weight of 337.37 g/mol, XLogP of 2.74, 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-(4-methylphenyl)-3-oxopropanoate is sourced from PubChem (CID 102337463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).