diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate

C18H25N3O7 — CID 69267799

IUPACdiethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1)C(=O)OCC
InChIInChI=1S/C18H25N3O7/c1-6-26-15(23)13(16(24)27-7-2)21-14(22)12-9-8-11(10-19-12)20-17(25)28-18(3,4)5/h8-10,13H,6-7H2,1-5H3,(H,20,25)(H,21,22)
InChIKeyFSCPDQXCILDRCY-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.65
Rot. Bonds7

About diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate

diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate (PubChem CID 69267799) has the molecular formula C18H25N3O7 and a molecular weight of 395.41 g/mol. Its IUPAC name is diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate
PubChem CID69267799
Molecular FormulaC18H25N3O7
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC Namediethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1)C(=O)OCC
InChIInChI=1S/C18H25N3O7/c1-6-26-15(23)13(16(24)27-7-2)21-14(22)12-9-8-11(10-19-12)20-17(25)28-18(3,4)5/h8-10,13H,6-7H2,1-5H3,(H,20,25)(H,21,22)
InChIKeyFSCPDQXCILDRCY-UHFFFAOYSA-N
XLogP1.65
TPSA132.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate with MolForge

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Related Compounds

diethyl oxalate;ethyl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,4-dioxobutanoate
CID 157051826
tert-butyl N-[6-[(6-amino-2-pyridinyl)methylcarbamoyl]-3-pyridinyl]carbamate
CID 138047384
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
tert-butyl (2S)-2-amino-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]acetate
CID 97357103
(Z)-3-amino-2-[amino(methyl)amino]-3-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoic acid
CID 162377884
tert-butyl N-[6-(methoxymethyl)-3-pyridinyl]carbamate
CID 174674918
methyl 2-[[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]butanoate
CID 107243083
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyridine-2-carboxylic acid
CID 53224655
tert-butyl N-[6-(4-chloroanilino)-3-pyridinyl]carbamate
CID 113018638
tert-butyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 65142733
tert-butyl N-[6-[2-methyl-2-(1-methylimidazol-4-yl)propanoyl]-3-pyridinyl]carbamate
CID 164562636
tert-butyl N-[6-[formyl(pentyl)amino]-3-pyridinyl]carbamate
CID 123908026

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate (CID 69267799) is diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1ccc(NC(=O)OC(C)(C)C)cn1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate?
The InChIKey is FSCPDQXCILDRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O7/c1-6-26-15(23)13(16(24)27-7-2)21-14(22)12-9-8-11(10-19-12)20-17(25)28-18(3,4)5/h8-10,13H,6-7H2,1-5H3,(H,20,25)(H,21,22).
What are the key properties of diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate?
diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate has a molecular weight of 395.41 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate is sourced from PubChem (CID 69267799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).