ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

C28H39ClN2O10 — CID 160943918

IUPACethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)O.CCOC(=O)[C@@H](CCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClNO5.C10H15NO5/c1-5-24-16(22)14(20-17(23)25-18(2,3)4)10-11-15(21)12-6-8-13(19)9-7-12;1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6-9,14H,5,10-11H2,1-4H3,(H,20,23);6H,4-5H2,1-3H3,(H,13,14)/t14-;6-/m11/s1
InChIKeySUWBGHSTYMCEJB-GIQJDVPOSA-N
MW599.08 g/mol
LogP4.76
Rot. Bonds8

About ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid

ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 160943918) has the molecular formula C28H39ClN2O10 and a molecular weight of 599.08 g/mol. Its IUPAC name is ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID160943918
Molecular FormulaC28H39ClN2O10
Molecular Weight599.08 g/mol
Exact Mass598.23
IUPAC Nameethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)O.CCOC(=O)[C@@H](CCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24ClNO5.C10H15NO5/c1-5-24-16(22)14(20-17(23)25-18(2,3)4)10-11-15(21)12-6-8-13(19)9-7-12;1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6-9,14H,5,10-11H2,1-4H3,(H,20,23);6H,4-5H2,1-3H3,(H,13,14)/t14-;6-/m11/s1
InChIKeySUWBGHSTYMCEJB-GIQJDVPOSA-N
XLogP4.76
TPSA165.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.08
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 69069316
ethyl (2S)-5-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 141145453
ethyl (2R)-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7072268
ethyl 5-(5-chloro-2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 175095640
1-O-tert-butyl 2-O-methyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate;methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 162014551
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-(morpholin-4-ylmethyl)phenyl]-5-oxopentanoate
CID 69231081
ethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(3,4,5-trifluorophenyl)pentanoate
CID 67372607
ethyl (2R)-5-(2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10545741
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 15624897
ethyl 5-[3,5-bis(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 90247408
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid (CID 160943918) is ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)CC[C@@H]1C(=O)O.CCOC(=O)[C@@H](CCC(=O)c1ccc(Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is SUWBGHSTYMCEJB-GIQJDVPOSA-N. The full InChI is InChI=1S/C18H24ClNO5.C10H15NO5/c1-5-24-16(22)14(20-17(23)25-18(2,3)4)10-11-15(21)12-6-8-13(19)9-7-12;1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6-9,14H,5,10-11H2,1-4H3,(H,20,23);6H,4-5H2,1-3H3,(H,13,14)/t14-;6-/m11/s1.
What are the key properties of ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid?
ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 599.08 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 160943918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).