dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate

C23H27NO6 — CID 102275089

IUPACdimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate
SMILESCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OC)C(OCc1ccccc1)C(C)C
InChIInChI=1S/C23H27NO6/c1-16(2)19(30-15-17-11-7-5-8-12-17)23(21(26)28-3,22(27)29-4)24-20(25)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3,(H,24,25)
InChIKeyCOCNZZJJTVPEMS-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.74
Rot. Bonds9

About dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate

dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate (PubChem CID 102275089) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate
PubChem CID102275089
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namedimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate
SMILESCOC(=O)C(NC(=O)c1ccccc1)(C(=O)OC)C(OCc1ccccc1)C(C)C
InChIInChI=1S/C23H27NO6/c1-16(2)19(30-15-17-11-7-5-8-12-17)23(21(26)28-3,22(27)29-4)24-20(25)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3,(H,24,25)
InChIKeyCOCNZZJJTVPEMS-UHFFFAOYSA-N
XLogP2.74
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,3S)-2-benzamido-3-ethoxy-2-methylbutanoate
CID 101027737
2-methyl-2-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoic acid
CID 61263016
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
1-phenylmethoxyethyl benzoate
CID 147024135
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
CID 102152083
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
methyl 2-benzamido-2-sulfanylpropanoate
CID 53440930
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
CID 101241068
methyl 2-benzamido-3,3-dichloro-2-methoxypropanoate
CID 15562203
methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
[(2R)-1-hydroxy-4,4-dimethyl-3-phenylmethoxypentan-2-yl]carbamic acid
CID 67412266

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate?
The IUPAC name of dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate (CID 102275089) is dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate.
What is the SMILES notation for dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate?
The canonical SMILES for dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate is COC(=O)C(NC(=O)c1ccccc1)(C(=O)OC)C(OCc1ccccc1)C(C)C.
What is the InChIKey of dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate?
The InChIKey is COCNZZJJTVPEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-16(2)19(30-15-17-11-7-5-8-12-17)23(21(26)28-3,22(27)29-4)24-20(25)18-13-9-6-10-14-18/h5-14,16,19H,15H2,1-4H3,(H,24,25).
What are the key properties of dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate?
dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate has a molecular weight of 413.47 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzamido-2-(2-methyl-1-phenylmethoxypropyl)propanedioate is sourced from PubChem (CID 102275089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).