methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate

C24H31N3O4 — CID 8635364

IUPACmethyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H31N3O4/c1-16-11-17(2)23(18(3)12-16)26-22(29)15-27(4)14-21(28)25-20(24(30)31-5)13-19-9-7-6-8-10-19/h6-12,20H,13-15H2,1-5H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyBEDUTSSDZDOBLF-FQEVSTJZSA-N
MW425.53 g/mol
LogP2.38
Rot. Bonds9

About methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 8635364) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate
PubChem CID8635364
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Namemethyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)CC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C24H31N3O4/c1-16-11-17(2)23(18(3)12-16)26-22(29)15-27(4)14-21(28)25-20(24(30)31-5)13-19-9-7-6-8-10-19/h6-12,20H,13-15H2,1-5H3,(H,25,28)(H,26,29)/t20-/m0/s1
InChIKeyBEDUTSSDZDOBLF-FQEVSTJZSA-N
XLogP2.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,2-diphenylethylamino)-2-oxoethyl]-methylamino]-N-(2,4,6-trimethylphenyl)acetamide
CID 55381874
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-phenylpropanoate
CID 56827988
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-phenylacetamide
CID 9339160
2-[methyl-[2-[[(1S)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8710584
2-[methyl-[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 8710546
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 9338949
methyl 2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]benzoate
CID 9339387
methyl 3-(4-fluorophenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]propanoate
CID 3758164
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222696
N-(4-methoxyphenyl)-2-[methyl-[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl]amino]acetamide
CID 9222694
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
N-(3-ethylphenyl)-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 9339495

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate (CID 8635364) is methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CN(C)CC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate?
The InChIKey is BEDUTSSDZDOBLF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-11-17(2)23(18(3)12-16)26-22(29)15-27(4)14-21(28)25-20(24(30)31-5)13-19-9-7-6-8-10-19/h6-12,20H,13-15H2,1-5H3,(H,25,28)(H,26,29)/t20-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 425.53 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 8635364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).