[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate

C26H27NO4 — CID 8608961

IUPAC[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)C(C)(C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-26(2,21-12-8-5-9-13-21)25(29)31-18-23(28)27-24(19-10-6-4-7-11-19)20-14-16-22(30-3)17-15-20/h4-17,24H,18H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyXRIZOAONTSAOEO-DEOSSOPVSA-N
MW417.51 g/mol
LogP4.42
Rot. Bonds8

About [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate

[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate (PubChem CID 8608961) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
PubChem CID8608961
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate
SMILESCOc1ccc([C@@H](NC(=O)COC(=O)C(C)(C)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H27NO4/c1-26(2,21-12-8-5-9-13-21)25(29)31-18-23(28)27-24(19-10-6-4-7-11-19)20-14-16-22(30-3)17-15-20/h4-17,24H,18H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKeyXRIZOAONTSAOEO-DEOSSOPVSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzhydrylamino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2592473
N-[(4-methoxyphenyl)-phenylmethyl]-2,2-diphenylpropanamide
CID 5198788
[2-[[(R)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8550275
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8535424
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8509675
2-anilino-N-[bis(4-methoxyphenyl)methyl]acetamide
CID 18197509
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-naphthalen-2-yloxyacetamide
CID 95180836
N-[(4-fluorophenyl)-phenylmethyl]-2-(4-methoxyphenoxy)acetamide
CID 55583125
[(S)-(4-methoxyphenyl)-phenylmethyl]urea
CID 870966
2,2-difluoro-N-[(S)-(4-methoxyphenyl)-phenylmethyl]-2-phenylacetamide
CID 51950712
2-(4-methoxyphenyl)-N-[phenyl-(4-phenylphenyl)methyl]acetamide
CID 2964251
N-[(S)-(4-methoxyphenyl)-phenylmethyl]-3-phenylpropanamide
CID 891641

Frequently Asked Questions

What is the IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate (CID 8608961) is [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate is COc1ccc([C@@H](NC(=O)COC(=O)C(C)(C)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The InChIKey is XRIZOAONTSAOEO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H27NO4/c1-26(2,21-12-8-5-9-13-21)25(29)31-18-23(28)27-24(19-10-6-4-7-11-19)20-14-16-22(30-3)17-15-20/h4-17,24H,18H2,1-3H3,(H,27,28)/t24-/m0/s1.
What are the key properties of [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate?
[2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate has a molecular weight of 417.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(S)-(4-methoxyphenyl)-phenylmethyl]amino]-2-oxoethyl] 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8608961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).