[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

C22H26N2O5 — CID 8520981

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-15(19(25)23-14-16-9-6-5-7-10-16)28-20(26)17-11-8-12-18(13-17)24-21(27)29-22(2,3)4/h5-13,15H,14H2,1-4H3,(H,23,25)(H,24,27)/t15-/m0/s1
InChIKeyWPIQAUHWXVBACP-HNNXBMFYSA-N
MW398.46 g/mol
LogP3.90
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (PubChem CID 8520981) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
PubChem CID8520981
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
SMILESC[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C22H26N2O5/c1-15(19(25)23-14-16-9-6-5-7-10-16)28-20(26)17-11-8-12-18(13-17)24-21(27)29-22(2,3)4/h5-13,15H,14H2,1-4H3,(H,23,25)(H,24,27)/t15-/m0/s1
InChIKeyWPIQAUHWXVBACP-HNNXBMFYSA-N
XLogP3.90
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate with MolForge

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 3-(ethoxycarbonylamino)benzoate
CID 46659339
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383786
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 27804147
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8520999
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521037
[1-(benzylamino)-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 46790590
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8521071
[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 40726871
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383790

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate (CID 8520981) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is C[C@H](OC(=O)c1cccc(NC(=O)OC(C)(C)C)c1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
The InChIKey is WPIQAUHWXVBACP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-15(19(25)23-14-16-9-6-5-7-10-16)28-20(26)17-11-8-12-18(13-17)24-21(27)29-22(2,3)4/h5-13,15H,14H2,1-4H3,(H,23,25)(H,24,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate has a molecular weight of 398.46 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate is sourced from PubChem (CID 8520981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).