ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate

C18H25NO6 — CID 102337461

IUPACethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C(=O)Cc1ccccc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-6-24-15(21)18(5,19(23)16(22)25-17(2,3)4)14(20)12-13-10-8-7-9-11-13/h7-11,23H,6,12H2,1-5H3
InChIKeyVIUHXXPAWHANAD-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.75
Rot. Bonds6

About ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate

ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate (PubChem CID 102337461) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate
PubChem CID102337461
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nameethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(C)(C(=O)Cc1ccccc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-6-24-15(21)18(5,19(23)16(22)25-17(2,3)4)14(20)12-13-10-8-7-9-11-13/h7-11,23H,6,12H2,1-5H3
InChIKeyVIUHXXPAWHANAD-UHFFFAOYSA-N
XLogP2.75
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.75
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 ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate (CID 102337461) is ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate is CCOC(=O)C(C)(C(=O)Cc1ccccc1)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate?
The InChIKey is VIUHXXPAWHANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6/c1-6-24-15(21)18(5,19(23)16(22)25-17(2,3)4)14(20)12-13-10-8-7-9-11-13/h7-11,23H,6,12H2,1-5H3.
What are the key properties of ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate?
ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate has a molecular weight of 351.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxo-4-phenylbutanoate is sourced from PubChem (CID 102337461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).