dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid

C52H63N7O20 — CID 161325427

IUPACdimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid
SMILESC=CCc1ccc(OC(=O)C(CCC(=O)O)NC(=O)c2cccnc2)c(OC)c1.COC(=O)CCC(N)C(=O)OC.COC(=O)CCC(NC(=O)c1cccnc1)C(=O)OC.O=C(O)CCC(NC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C21H22N2O6.C13H16N2O5.C11H12N2O5.C7H13NO4/c1-3-5-14-7-9-17(18(12-14)28-2)29-21(27)16(8-10-19(24)25)23-20(26)15-6-4-11-22-13-15;1-19-11(16)6-5-10(13(18)20-2)15-12(17)9-4-3-7-14-8-9;14-9(15)4-3-8(11(17)18)13-10(16)7-2-1-5-12-6-7;1-11-6(9)4-3-5(8)7(10)12-2/h3-4,6-7,9,11-13,16H,1,5,8,10H2,2H3,(H,23,26)(H,24,25);3-4,7-8,10H,5-6H2,1-2H3,(H,15,17);1-2,5-6,8H,3-4H2,(H,13,16)(H,14,15)(H,17,18);5H,3-4,8H2,1-2H3
InChIKeyVKRXIUGQJBXVTB-UHFFFAOYSA-N
MW1106.10 g/mol
LogP2.26
Rot. Bonds26

About dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid

dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid (PubChem CID 161325427) has the molecular formula C52H63N7O20 and a molecular weight of 1106.10 g/mol. Its IUPAC name is dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid.

Molecular Properties

Compound Namedimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid
PubChem CID161325427
Molecular FormulaC52H63N7O20
Molecular Weight1106.10 g/mol
Exact Mass1105.41
IUPAC Namedimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid
SMILESC=CCc1ccc(OC(=O)C(CCC(=O)O)NC(=O)c2cccnc2)c(OC)c1.COC(=O)CCC(N)C(=O)OC.COC(=O)CCC(NC(=O)c1cccnc1)C(=O)OC.O=C(O)CCC(NC(=O)c1cccnc1)C(=O)O
InChIInChI=1S/C21H22N2O6.C13H16N2O5.C11H12N2O5.C7H13NO4/c1-3-5-14-7-9-17(18(12-14)28-2)29-21(27)16(8-10-19(24)25)23-20(26)15-6-4-11-22-13-15;1-19-11(16)6-5-10(13(18)20-2)15-12(17)9-4-3-7-14-8-9;14-9(15)4-3-8(11(17)18)13-10(16)7-2-1-5-12-6-7;1-11-6(9)4-3-5(8)7(10)12-2/h3-4,6-7,9,11-13,16H,1,5,8,10H2,2H3,(H,23,26)(H,24,25);3-4,7-8,10H,5-6H2,1-2H3,(H,15,17);1-2,5-6,8H,3-4H2,(H,13,16)(H,14,15)(H,17,18);5H,3-4,8H2,1-2H3
InChIKeyVKRXIUGQJBXVTB-UHFFFAOYSA-N
XLogP2.26
TPSA404.62 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.10
LogP ≤ 52.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid with MolForge

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Related Compounds

(2-methoxy-4-prop-2-enylphenyl) 3-phenyl-2-(pyridine-3-carbonylamino)propanoate
CID 53340645
bis(2-methoxy-4-prop-2-enylphenyl) 3-(pyridine-3-carbonyloxy)pentanedioate
CID 122605306
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
bis(2-methoxy-4-prop-2-enylphenyl) pentanedioate
CID 139030994
methyl 4-methylsulfonyl-2-(pyridine-3-carbonylamino)butanoate
CID 141299622
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
5-methoxy-2-(pyridine-3-carbonylamino)pentanoic acid
CID 81076986
(2-methoxy-4-prop-2-enylphenyl) 1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylate;1-(pyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 160975177
(2-methoxy-4-prop-2-enylphenyl) (2R)-2-methylbutanoate
CID 93483199
(2-methoxy-4-prop-2-enylphenyl) 2-phenoxyacetate
CID 137496757
methyl 3-(4-hydroxyphenyl)-2-(pyridine-3-carbonylamino)propanoate
CID 67326276
2-hydroxy-4-(2-methoxy-4-prop-2-enylphenoxy)-4-oxobutanoic acid
CID 67325524

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid?
The IUPAC name of dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid (CID 161325427) is dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid.
What is the SMILES notation for dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid?
The canonical SMILES for dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid is C=CCc1ccc(OC(=O)C(CCC(=O)O)NC(=O)c2cccnc2)c(OC)c1.COC(=O)CCC(N)C(=O)OC.COC(=O)CCC(NC(=O)c1cccnc1)C(=O)OC.O=C(O)CCC(NC(=O)c1cccnc1)C(=O)O.
What is the InChIKey of dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid?
The InChIKey is VKRXIUGQJBXVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6.C13H16N2O5.C11H12N2O5.C7H13NO4/c1-3-5-14-7-9-17(18(12-14)28-2)29-21(27)16(8-10-19(24)25)23-20(26)15-6-4-11-22-13-15;1-19-11(16)6-5-10(13(18)20-2)15-12(17)9-4-3-7-14-8-9;14-9(15)4-3-8(11(17)18)13-10(16)7-2-1-5-12-6-7;1-11-6(9)4-3-5(8)7(10)12-2/h3-4,6-7,9,11-13,16H,1,5,8,10H2,2H3,(H,23,26)(H,24,25);3-4,7-8,10H,5-6H2,1-2H3,(H,15,17);1-2,5-6,8H,3-4H2,(H,13,16)(H,14,15)(H,17,18);5H,3-4,8H2,1-2H3.
What are the key properties of dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid?
dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid has a molecular weight of 1106.10 g/mol, XLogP of 2.26, 26 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-aminopentanedioate;dimethyl 2-(pyridine-3-carbonylamino)pentanedioate;5-(2-methoxy-4-prop-2-enylphenoxy)-5-oxo-4-(pyridine-3-carbonylamino)pentanoic acid;2-(pyridine-3-carbonylamino)pentanedioic acid is sourced from PubChem (CID 161325427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).