dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate

C18H24N4O7 — CID 71449714

IUPACdimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate
SMILESCCOC(=O)c1ccc(/N=N/N(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C18H24N4O7/c1-5-29-16(24)12-6-8-13(9-7-12)20-21-22(2)18(26)19-14(17(25)28-4)10-11-15(23)27-3/h6-9,14H,5,10-11H2,1-4H3,(H,19,26)/b21-20+/t14-/m0/s1
InChIKeyHOBOAOIGBSCGJK-PXKHIBQASA-N
MW408.41 g/mol
LogP2.00
Rot. Bonds9

About dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate

dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate (PubChem CID 71449714) has the molecular formula C18H24N4O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate
PubChem CID71449714
Molecular FormulaC18H24N4O7
Molecular Weight408.41 g/mol
Exact Mass408.16
IUPAC Namedimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate
SMILESCCOC(=O)c1ccc(/N=N/N(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc1
InChIInChI=1S/C18H24N4O7/c1-5-29-16(24)12-6-8-13(9-7-12)20-21-22(2)18(26)19-14(17(25)28-4)10-11-15(23)27-3/h6-9,14H,5,10-11H2,1-4H3,(H,19,26)/b21-20+/t14-/m0/s1
InChIKeyHOBOAOIGBSCGJK-PXKHIBQASA-N
XLogP2.00
TPSA135.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[(4-carbamoylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioic acid
CID 71449718
ethyl 4-[[acetyloxymethoxycarbonyl(methyl)amino]diazenyl]benzoate
CID 23276176
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
ethyl 4-[[1,2-diamino-2-(4-ethoxycarbonylphenyl)iminoethylidene]amino]benzoate
CID 6341789
ethyl 4-[(16-methoxy-16-oxohexadecyl)amino]benzoate
CID 21163354
5-O-ethyl 1-O-methyl 2-acetamidopentanedioate
CID 11345256
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
CID 166923752
ethyl 4-(pyrrolidin-1-yldiazenyl)benzoate
CID 139203232
ethyl 4-[(4-formamidophenyl)diazenyl]benzoate
CID 577472
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
ethane;ethyl 4-[methyl(propanoyl)amino]benzoate
CID 143419457

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate (CID 71449714) is dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate is CCOC(=O)c1ccc(/N=N/N(C)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)cc1.
What is the InChIKey of dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate?
The InChIKey is HOBOAOIGBSCGJK-PXKHIBQASA-N. The full InChI is InChI=1S/C18H24N4O7/c1-5-29-16(24)12-6-8-13(9-7-12)20-21-22(2)18(26)19-14(17(25)28-4)10-11-15(23)27-3/h6-9,14H,5,10-11H2,1-4H3,(H,19,26)/b21-20+/t14-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate?
dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate has a molecular weight of 408.41 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[[(4-ethoxycarbonylphenyl)diazenyl]-methylcarbamoyl]amino]pentanedioate is sourced from PubChem (CID 71449714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).