dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate

C15H18N2O6 — CID 131842932

IUPACdimethyl 2-acetamido-2-(benzamidomethyl)propanedioate
SMILESCOC(=O)C(CNC(=O)c1ccccc1)(NC(C)=O)C(=O)OC
InChIInChI=1S/C15H18N2O6/c1-10(18)17-15(13(20)22-2,14(21)23-3)9-16-12(19)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyDMPRZFWPOURPON-UHFFFAOYSA-N
MW322.32 g/mol
LogP-0.36
Rot. Bonds6

About dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate

dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate (PubChem CID 131842932) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-acetamido-2-(benzamidomethyl)propanedioate
PubChem CID131842932
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Namedimethyl 2-acetamido-2-(benzamidomethyl)propanedioate
SMILESCOC(=O)C(CNC(=O)c1ccccc1)(NC(C)=O)C(=O)OC
InChIInChI=1S/C15H18N2O6/c1-10(18)17-15(13(20)22-2,14(21)23-3)9-16-12(19)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyDMPRZFWPOURPON-UHFFFAOYSA-N
XLogP-0.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 53440930
CID 70569018
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N-ethylbenzamide
CID 160772566
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
N-(2-hydroxy-2,3-dimethylbutyl)benzamide
CID 111484208
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
methyl (2S)-4-[[(2S)-2-acetylsulfanyl-3-methylbutanoyl]amino]-2-amino-2-(benzamidomethyl)-4-methyl-3-oxopentanoate
CID 87515567
methyl 4-[(2-methyl-2-phenylpropyl)carbamoyl]benzoate
CID 46400629
(2-methoxy-2-oxoethyl) 2-benzamidoacetate
CID 24647854
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
N-ethylbenzamide;hydrochloride
CID 57444995

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate?
The IUPAC name of dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate (CID 131842932) is dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate.
What is the SMILES notation for dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate?
The canonical SMILES for dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate is COC(=O)C(CNC(=O)c1ccccc1)(NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate?
The InChIKey is DMPRZFWPOURPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-10(18)17-15(13(20)22-2,14(21)23-3)9-16-12(19)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate?
dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate has a molecular weight of 322.32 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetamido-2-(benzamidomethyl)propanedioate is sourced from PubChem (CID 131842932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).