diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate

C18H24ClN3O6 — CID 146213844

IUPACdiethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C)C(=O)OCC
InChIInChI=1S/C18H24ClN3O6/c1-4-27-15(24)7-6-13(18(26)28-5-2)22-17(25)16-11(3)8-12(10-20-16)21-14(23)9-19/h8,10,13H,4-7,9H2,1-3H3,(H,21,23)(H,22,25)/t13-/m0/s1
InChIKeyQAGMXLDTVAGBBD-ZDUSSCGKSA-N
MW413.86 g/mol
LogP1.57
Rot. Bonds10

About diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213844) has the molecular formula C18H24ClN3O6 and a molecular weight of 413.86 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213844
Molecular FormulaC18H24ClN3O6
Molecular Weight413.86 g/mol
Exact Mass413.14
IUPAC Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C)C(=O)OCC
InChIInChI=1S/C18H24ClN3O6/c1-4-27-15(24)7-6-13(18(26)28-5-2)22-17(25)16-11(3)8-12(10-20-16)21-14(23)9-19/h8,10,13H,4-7,9H2,1-3H3,(H,21,23)(H,22,25)/t13-/m0/s1
InChIKeyQAGMXLDTVAGBBD-ZDUSSCGKSA-N
XLogP1.57
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate (CID 146213844) is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is QAGMXLDTVAGBBD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24ClN3O6/c1-4-27-15(24)7-6-13(18(26)28-5-2)22-17(25)16-11(3)8-12(10-20-16)21-14(23)9-19/h8,10,13H,4-7,9H2,1-3H3,(H,21,23)(H,22,25)/t13-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 413.86 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-methylpyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).