[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C23H28N2O5 — CID 9383786

IUPAC[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-16(20(26)24-15-14-17-8-6-5-7-9-17)29-21(27)18-10-12-19(13-11-18)25-22(28)30-23(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyRGPYPFMQGQDQAE-MRXNPFEDSA-N
MW412.49 g/mol
LogP3.94
Rot. Bonds7

About [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 9383786) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID9383786
Molecular FormulaC23H28N2O5
Molecular Weight412.49 g/mol
Exact Mass412.20
IUPAC Name[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H28N2O5/c1-16(20(26)24-15-14-17-8-6-5-7-9-17)29-21(27)18-10-12-19(13-11-18)25-22(28)30-23(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1
InChIKeyRGPYPFMQGQDQAE-MRXNPFEDSA-N
XLogP3.94
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383772
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647289
[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647287
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383791
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520981
[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383794
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647080
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 4-acetamidobenzoate
CID 7654238
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
tert-butyl N-[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate
CID 14136105

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 9383786) is [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@@H](OC(=O)c1ccc(NC(=O)OC(C)(C)C)cc1)C(=O)NCCc1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is RGPYPFMQGQDQAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-16(20(26)24-15-14-17-8-6-5-7-9-17)29-21(27)18-10-12-19(13-11-18)25-22(28)30-23(2,3)4/h5-13,16H,14-15H2,1-4H3,(H,24,26)(H,25,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 412.49 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 9383786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).