methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate

C21H24N2O4 — CID 108951728

IUPACmethyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H24N2O4/c1-15(2)23(14-16-9-5-4-6-10-16)20(25)13-19(24)22-18-12-8-7-11-17(18)21(26)27-3/h4-12,15H,13-14H2,1-3H3,(H,22,24)
InChIKeyAIRXSRLEWKVCQS-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.24
Rot. Bonds7

About methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate

methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108951728) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate
PubChem CID108951728
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namemethyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H24N2O4/c1-15(2)23(14-16-9-5-4-6-10-16)20(25)13-19(24)22-18-12-8-7-11-17(18)21(26)27-3/h4-12,15H,13-14H2,1-3H3,(H,22,24)
InChIKeyAIRXSRLEWKVCQS-UHFFFAOYSA-N
XLogP3.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-(2-tert-butylphenyl)-N'-propan-2-ylpropanediamide
CID 108951694
methyl 2-[acetyl-[2-[benzyl(propan-2-yl)amino]-2-oxoethyl]amino]benzoate
CID 113176097
N'-benzyl-N-[2,6-di(propan-2-yl)phenyl]-N'-propan-2-ylpropanediamide
CID 11223159
N'-benzyl-N'-propan-2-yl-N-(4-propan-2-ylphenyl)propanediamide
CID 108951690
methyl 2-[3-[benzyl(ethyl)amino]propanoylamino]benzoate
CID 109023113
N'-benzyl-N'-propan-2-yl-N-(2,4,6-trimethylphenyl)propanediamide
CID 108951691
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
butyl 2-[[2-[benzyl(propan-2-yl)amino]-2-oxoacetyl]amino]benzoate
CID 108503409
methyl 2-[[3-(butan-2-ylamino)-3-oxopropanoyl]amino]benzoate
CID 108941876
N,N'-dibenzyl-N-methyl-N'-propan-2-ylpropanediamide
CID 108946081
methyl 2-[[3-[2,6-di(propan-2-yl)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956307
(2R)-2-(benzylamino)-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 2212217

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate (CID 108951728) is methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC(=O)N(Cc1ccccc1)C(C)C.
What is the InChIKey of methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is AIRXSRLEWKVCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15(2)23(14-16-9-5-4-6-10-16)20(25)13-19(24)22-18-12-8-7-11-17(18)21(26)27-3/h4-12,15H,13-14H2,1-3H3,(H,22,24).
What are the key properties of methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate?
methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 368.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[benzyl(propan-2-yl)amino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108951728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).