benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate

C26H27NO3 — CID 3681264

IUPACbenzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-26(2,3)22-16-14-21(15-17-22)25(29)27-18-23(28)30-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,24H,18H2,1-3H3,(H,27,29)
InChIKeyJMQZAICYMWVCHJ-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.05
Rot. Bonds6

About benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate

benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate (PubChem CID 3681264) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
PubChem CID3681264
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namebenzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate
SMILESCC(C)(C)c1ccc(C(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO3/c1-26(2,3)22-16-14-21(15-17-22)25(29)27-18-23(28)30-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,24H,18H2,1-3H3,(H,27,29)
InChIKeyJMQZAICYMWVCHJ-UHFFFAOYSA-N
XLogP5.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzhydryl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]acetate
CID 4223105
benzhydryl 2-[(4-butoxybenzoyl)amino]acetate
CID 7905876
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783210
[1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 4556950
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7854498
4-tert-butyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]benzamide
CID 51966010
4-tert-butyl-N-[2-(dimethylamino)-2-phenylethyl]benzamide
CID 45001444
4-tert-butyl-N-[(3R)-3-hydroxy-3-phenylpropyl]benzamide
CID 97038568
3-phenoxypropyl 2-[(4-tert-butylbenzoyl)amino]acetate
CID 55568498
[2-(dimethylamino)-2-oxo-1-phenylethyl] 2-benzamidoacetate
CID 46824068
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 8920750
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 7604905

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate?
The IUPAC name of benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate (CID 3681264) is benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate.
What is the SMILES notation for benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate?
The canonical SMILES for benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate is CC(C)(C)c1ccc(C(=O)NCC(=O)OC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate?
The InChIKey is JMQZAICYMWVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-26(2,3)22-16-14-21(15-17-22)25(29)27-18-23(28)30-24(19-10-6-4-7-11-19)20-12-8-5-9-13-20/h4-17,24H,18H2,1-3H3,(H,27,29).
What are the key properties of benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate?
benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate has a molecular weight of 401.51 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(4-tert-butylbenzoyl)amino]acetate is sourced from PubChem (CID 3681264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).