[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H30N2O5 — CID 8734357

IUPAC[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)CCNC(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C24H30N2O5/c1-16-11-12-17(2)19(15-16)26-22(28)21(18-9-7-6-8-10-18)30-20(27)13-14-25-23(29)31-24(3,4)5/h6-12,15,21H,13-14H2,1-5H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyFYITUKODGLLFSX-OAQYLSRUSA-N
MW426.51 g/mol
LogP4.44
Rot. Bonds7

About [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 8734357) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID8734357
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCc1ccc(C)c(NC(=O)[C@H](OC(=O)CCNC(=O)OC(C)(C)C)c2ccccc2)c1
InChIInChI=1S/C24H30N2O5/c1-16-11-12-17(2)19(15-16)26-22(28)21(18-9-7-6-8-10-18)30-20(27)13-14-25-23(29)31-24(3,4)5/h6-12,15,21H,13-14H2,1-5H3,(H,25,29)(H,26,28)/t21-/m1/s1
InChIKeyFYITUKODGLLFSX-OAQYLSRUSA-N
XLogP4.44
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847973
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(pyrimidin-2-ylamino)propanoate
CID 55701259
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2-methylphenoxy)propanoate
CID 7841684
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2-methylphenoxy)acetate
CID 7767655
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(2,6-dichlorophenyl)acetate
CID 2390740
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
[(1R)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 3,3-dimethylbutanoate
CID 7950653
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352131
trans-[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 11921020
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 4-(hydroxymethyl)benzoate
CID 2537758
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 42963764
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 8734357) is [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is Cc1ccc(C)c(NC(=O)[C@H](OC(=O)CCNC(=O)OC(C)(C)C)c2ccccc2)c1.
What is the InChIKey of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is FYITUKODGLLFSX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-16-11-12-17(2)19(15-16)26-22(28)21(18-9-7-6-8-10-18)30-20(27)13-14-25-23(29)31-24(3,4)5/h6-12,15,21H,13-14H2,1-5H3,(H,25,29)(H,26,28)/t21-/m1/s1.
What are the key properties of [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 426.51 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 8734357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).