dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate

C17H21NO7 — CID 175101710

IUPACdimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N(CC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C17H21NO7/c1-23-14(19)10-9-13(17(22)25-3)18(11-15(20)24-2)16(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyNMJNTECBWPKWMM-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.80
Rot. Bonds8

About dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate

dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate (PubChem CID 175101710) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate
PubChem CID175101710
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Namedimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate
SMILESCOC(=O)CCC(C(=O)OC)N(CC(=O)OC)C(=O)c1ccccc1
InChIInChI=1S/C17H21NO7/c1-23-14(19)10-9-13(17(22)25-3)18(11-15(20)24-2)16(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3
InChIKeyNMJNTECBWPKWMM-UHFFFAOYSA-N
XLogP0.80
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[benzoyl(ethyl)amino]acetate
CID 57002755
methyl 5-oxo-5-phenyl-4-(propan-2-ylamino)pentanoate
CID 82347400
methyl 2-[(4-chlorobenzoyl)-propan-2-ylamino]acetate
CID 54941937
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
methyl 5,5-diphenylpentanoate
CID 10923549
methyl 2-[(3-methoxybenzoyl)-propan-2-ylamino]acetate
CID 54941995
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
dimethyl 2-(3-oxo-3-phenylpropyl)propanedioate
CID 13380846
methyl 4-[2-(dimethylamino)ethylamino]-5-oxo-5-phenylpentanoate
CID 82347407
3-[benzoyl(1-phenylethyl)amino]propanoic acid
CID 82324526

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate?
The IUPAC name of dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate (CID 175101710) is dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate?
The canonical SMILES for dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate is COC(=O)CCC(C(=O)OC)N(CC(=O)OC)C(=O)c1ccccc1.
What is the InChIKey of dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate?
The InChIKey is NMJNTECBWPKWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO7/c1-23-14(19)10-9-13(17(22)25-3)18(11-15(20)24-2)16(21)12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3.
What are the key properties of dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate?
dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate has a molecular weight of 351.36 g/mol, XLogP of 0.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[benzoyl-(2-methoxy-2-oxoethyl)amino]pentanedioate is sourced from PubChem (CID 175101710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).