methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate

C21H25NO3 — CID 46637564

IUPACmethyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)17-12-10-16(11-13-17)20(24)22-18(14-19(23)25-4)15-8-6-5-7-9-15/h5-13,18H,14H2,1-4H3,(H,22,24)
InChIKeyNSNGRMTTZXBPLX-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.02
Rot. Bonds5

About methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate

methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate (PubChem CID 46637564) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
PubChem CID46637564
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H25NO3/c1-21(2,3)17-12-10-16(11-13-17)20(24)22-18(14-19(23)25-4)15-8-6-5-7-9-15/h5-13,18H,14H2,1-4H3,(H,22,24)
InChIKeyNSNGRMTTZXBPLX-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl 3-phenyl-3-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoate
CID 47013808
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
methyl 3-phenyl-3-[(3,4,5-triethoxybenzoyl)amino]propanoate
CID 46483385
methyl (3S)-3-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoate
CID 51558011
methyl (3S)-3-(4-fluorophenyl)-3-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 52733979

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate (CID 46637564) is methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate?
The InChIKey is NSNGRMTTZXBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-21(2,3)17-12-10-16(11-13-17)20(24)22-18(14-19(23)25-4)15-8-6-5-7-9-15/h5-13,18H,14H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate?
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate has a molecular weight of 339.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 46637564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).