diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate

C17H23N3O6 — CID 171379925

IUPACdiethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)N=O)cc1)C(=O)OCC
InChIInChI=1S/C17H23N3O6/c1-4-25-15(21)11-10-14(17(23)26-5-2)18-16(22)12-6-8-13(9-7-12)20(3)19-24/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,22)/t14-/m0/s1
InChIKeySGJGJGGDPXINMI-AWEZNQCLSA-N
MW365.39 g/mol
LogP1.81
Rot. Bonds10

About diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate

diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate (PubChem CID 171379925) has the molecular formula C17H23N3O6 and a molecular weight of 365.39 g/mol. Its IUPAC name is diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
PubChem CID171379925
Molecular FormulaC17H23N3O6
Molecular Weight365.39 g/mol
Exact Mass365.16
IUPAC Namediethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)N=O)cc1)C(=O)OCC
InChIInChI=1S/C17H23N3O6/c1-4-25-15(21)11-10-14(17(23)26-5-2)18-16(22)12-6-8-13(9-7-12)20(3)19-24/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,22)/t14-/m0/s1
InChIKeySGJGJGGDPXINMI-AWEZNQCLSA-N
XLogP1.81
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate
CID 18369952
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate (CID 171379925) is diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)N=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate?
The InChIKey is SGJGJGGDPXINMI-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23N3O6/c1-4-25-15(21)11-10-14(17(23)26-5-2)18-16(22)12-6-8-13(9-7-12)20(3)19-24/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,22)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate?
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate has a molecular weight of 365.39 g/mol, XLogP of 1.81, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate is sourced from PubChem (CID 171379925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).