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

C16H20ClNO6 — CID 102337464

IUPACmethyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1ccc(Cl)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClNO6/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
InChIKeyCLMUOIWXUFZELH-UHFFFAOYSA-N
MW357.79 g/mol
LogP3.08
Rot. Bonds4

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

methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate (PubChem CID 102337464) has the molecular formula C16H20ClNO6 and a molecular weight of 357.79 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate
PubChem CID102337464
Molecular FormulaC16H20ClNO6
Molecular Weight357.79 g/mol
Exact Mass357.10
IUPAC Namemethyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate
SMILESCOC(=O)C(C)(C(=O)c1ccc(Cl)cc1)N(O)C(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClNO6/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
InChIKeyCLMUOIWXUFZELH-UHFFFAOYSA-N
XLogP3.08
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.79
LogP ≤ 53.08
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

Methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
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-Me)
CID 102337463
methyl (E,2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2-phenylpent-4-enoate
CID 134947201
Diethyl 2-acetamido-2-(4-chlorobenzoyl)propanedioate
CID 268523
(2R)-6-(4-chlorophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 67463525
ethyl (2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 91977734
Propyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 139836665
Boc-N(MeOMe)aMePhe(4-Cl)-OMe
CID 139916761
(2S)-5-(4-chlorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 173074580
Diethyl 2-amino-2-(4-chlorobenzoyl)propanedioate
CID 174842828
1-O-tert-butyl 2-O-ethyl (2R)-2-(4-chlorobenzoyl)aziridine-1,2-dicarboxylate
CID 66552559

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate (CID 102337464) is methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate is COC(=O)C(C)(C(=O)c1ccc(Cl)cc1)N(O)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
The InChIKey is CLMUOIWXUFZELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO6/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-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate has a molecular weight of 357.79 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-[hydroxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-oxopropanoate is sourced from PubChem (CID 102337464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).