ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate

C23H38ClN3O4 — CID 143418676

IUPACethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate
SMILESCC.CCN(C(=O)C(N)C(C)(C)C)C(CC/C(=N\OC)c1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C21H32ClN3O4.C2H6/c1-7-25(19(26)18(23)21(2,3)4)17(20(27)28-5)12-11-16(24-29-6)14-9-8-10-15(22)13-14;1-2/h8-10,13,17-18H,7,11-12,23H2,1-6H3;1-2H3/b24-16+;
InChIKeyMBHDAHMPLYQECR-RSOFWHLMSA-N
MW456.03 g/mol
LogP4.26
Rot. Bonds9

About ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate

ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate (PubChem CID 143418676) has the molecular formula C23H38ClN3O4 and a molecular weight of 456.03 g/mol. Its IUPAC name is ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate.

Molecular Properties

Compound Nameethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate
PubChem CID143418676
Molecular FormulaC23H38ClN3O4
Molecular Weight456.03 g/mol
Exact Mass455.26
IUPAC Nameethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate
SMILESCC.CCN(C(=O)C(N)C(C)(C)C)C(CC/C(=N\OC)c1cccc(Cl)c1)C(=O)OC
InChIInChI=1S/C21H32ClN3O4.C2H6/c1-7-25(19(26)18(23)21(2,3)4)17(20(27)28-5)12-11-16(24-29-6)14-9-8-10-15(22)13-14;1-2/h8-10,13,17-18H,7,11-12,23H2,1-6H3;1-2H3/b24-16+;
InChIKeyMBHDAHMPLYQECR-RSOFWHLMSA-N
XLogP4.26
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-(3-chlorophenyl)-4-methoxyiminobutanoic acid
CID 44622472
2-(3-chlorophenyl)-2-methoxyiminoethanol
CID 54343986
2-(tert-butylamino)-1-(3-chlorophenyl)pentan-1-one
CID 3029724
2-(N-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-chloroanilino)acetic acid
CID 61161477
dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate
CID 175101710
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439
methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
CID 103493655
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
(E)-1-(3-chlorophenyl)-N-[(4-chlorophenyl)methoxy]propan-1-imine
CID 89317369
2-(tert-butylamino)-1-(3-chlorophenyl)-4-methylpentan-1-one
CID 44542657

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate?
The IUPAC name of ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate (CID 143418676) is ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate.
What is the SMILES notation for ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate?
The canonical SMILES for ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate is CC.CCN(C(=O)C(N)C(C)(C)C)C(CC/C(=N\OC)c1cccc(Cl)c1)C(=O)OC.
What is the InChIKey of ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate?
The InChIKey is MBHDAHMPLYQECR-RSOFWHLMSA-N. The full InChI is InChI=1S/C21H32ClN3O4.C2H6/c1-7-25(19(26)18(23)21(2,3)4)17(20(27)28-5)12-11-16(24-29-6)14-9-8-10-15(22)13-14;1-2/h8-10,13,17-18H,7,11-12,23H2,1-6H3;1-2H3/b24-16+;.
What are the key properties of ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate?
ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate has a molecular weight of 456.03 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (5E)-2-[(2-amino-3,3-dimethylbutanoyl)-ethylamino]-5-(3-chlorophenyl)-5-methoxyiminopentanoate is sourced from PubChem (CID 143418676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).