methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate

C21H23NO5 — CID 15981666

IUPACmethyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H23NO5/c1-14-9-10-15(2)17(11-14)19(23)13-27-21(25)22-18(20(24)26-3)12-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyJRXRSYMZOIBSRQ-SFHVURJKSA-N
MW369.42 g/mol
LogP3.00
Rot. Bonds7

About methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate

methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate (PubChem CID 15981666) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate
PubChem CID15981666
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(=O)c1cc(C)ccc1C
InChIInChI=1S/C21H23NO5/c1-14-9-10-15(2)17(11-14)19(23)13-27-21(25)22-18(20(24)26-3)12-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,22,25)/t18-/m0/s1
InChIKeyJRXRSYMZOIBSRQ-SFHVURJKSA-N
XLogP3.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(2,5-dimethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 3720854
methyl 2-[(2-methylbenzoyl)amino]-3-phenylpropanoate
CID 3350942
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-(2,5-dimethylphenyl)-4-oxobutanoate
CID 7213084
methyl 3-(3,4-dimethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 18736717
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573166
methyl 2-(ethoxycarbonylamino)-3-(4-methylphenyl)propanoate
CID 134397352
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate (CID 15981666) is methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)OCC(=O)c1cc(C)ccc1C.
What is the InChIKey of methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate?
The InChIKey is JRXRSYMZOIBSRQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23NO5/c1-14-9-10-15(2)17(11-14)19(23)13-27-21(25)22-18(20(24)26-3)12-16-7-5-4-6-8-16/h4-11,18H,12-13H2,1-3H3,(H,22,25)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate?
methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate has a molecular weight of 369.42 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(2,5-dimethylphenyl)-2-oxoethoxy]carbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 15981666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).