methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate

C22H26N2O4 — CID 108965859

IUPACmethyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-22(2,20(26)23-15-9-12-16-10-5-4-6-11-16)21(27)24-18-14-8-7-13-17(18)19(25)28-3/h4-8,10-11,13-14H,9,12,15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyKVDGIMSABOBZRN-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.19
Rot. Bonds8

About methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate

methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate (PubChem CID 108965859) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
PubChem CID108965859
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCCCc1ccccc1
InChIInChI=1S/C22H26N2O4/c1-22(2,20(26)23-15-9-12-16-10-5-4-6-11-16)21(27)24-18-14-8-7-13-17(18)19(25)28-3/h4-8,10-11,13-14H,9,12,15H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyKVDGIMSABOBZRN-UHFFFAOYSA-N
XLogP3.19
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
methyl 2-[[3-[benzyl(ethyl)amino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108963306
N-(2,4-dimethylphenyl)-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965816
methyl 2-(2-phenylethylcarbamoylamino)benzoate
CID 3813760
ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
CID 108957160
methyl 2-[[2,2-dimethyl-3-oxo-3-(propan-2-ylamino)propanoyl]amino]benzoate
CID 108957317
N-[2-(dimethylamino)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108960228
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733
methyl 2-[[3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108967901
methyl 2-[[3-(4-methoxycarbonylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969825
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965035
4-[2-[(2-methoxycarbonylphenyl)carbamoylamino]ethyl]benzoic acid
CID 170554504

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate (CID 108965859) is methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCCCc1ccccc1.
What is the InChIKey of methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
The InChIKey is KVDGIMSABOBZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,20(26)23-15-9-12-16-10-5-4-6-11-16)21(27)24-18-14-8-7-13-17(18)19(25)28-3/h4-8,10-11,13-14H,9,12,15H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate?
methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate has a molecular weight of 382.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108965859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).