diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate

C23H26ClN3O6 — CID 146213845

IUPACdiethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C23H26ClN3O6/c1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15/h5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30)/t18-/m0/s1
InChIKeyDHVVSFLURVEDTQ-SFHVURJKSA-N
MW475.93 g/mol
LogP2.93
Rot. Bonds11

About diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213845) has the molecular formula C23H26ClN3O6 and a molecular weight of 475.93 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213845
Molecular FormulaC23H26ClN3O6
Molecular Weight475.93 g/mol
Exact Mass475.15
IUPAC Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC
InChIInChI=1S/C23H26ClN3O6/c1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15/h5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30)/t18-/m0/s1
InChIKeyDHVVSFLURVEDTQ-SFHVURJKSA-N
XLogP2.93
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 52.93
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]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate (CID 146213845) is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(NC(=O)CCl)c(-c2ccccc2)n1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is DHVVSFLURVEDTQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26ClN3O6/c1-3-32-20(29)13-12-18(23(31)33-4-2)27-22(30)17-11-10-16(25-19(28)14-24)21(26-17)15-8-6-5-7-9-15/h5-11,18H,3-4,12-14H2,1-2H3,(H,25,28)(H,27,30)/t18-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-6-phenylpyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 475.93 g/mol, XLogP of 2.93, 11 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]-6-phenylpyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).