[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

C22H26N2O4 — CID 7616997

IUPAC[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-14(2)19(24-22(27)23-18-8-6-5-7-9-18)21(26)28-16(4)20(25)17-12-10-15(3)11-13-17/h5-14,16,19H,1-4H3,(H2,23,24,27)/t16-,19-/m0/s1
InChIKeyODEBDPHKVKVQGM-LPHOPBHVSA-N
MW382.46 g/mol
LogP3.96
Rot. Bonds7

About [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate

[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (PubChem CID 7616997) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
PubChem CID7616997
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
SMILESCc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1
InChIInChI=1S/C22H26N2O4/c1-14(2)19(24-22(27)23-18-8-6-5-7-9-18)21(26)28-16(4)20(25)17-12-10-15(3)11-13-17/h5-14,16,19H,1-4H3,(H2,23,24,27)/t16-,19-/m0/s1
InChIKeyODEBDPHKVKVQGM-LPHOPBHVSA-N
XLogP3.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8982061
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617077
[(2R)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887763
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981838
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617015
[(2S)-1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887765
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981885
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616772
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981710
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617067
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616763
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 8981808

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The IUPAC name of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate (CID 7616997) is [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate.
What is the SMILES notation for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The canonical SMILES for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is Cc1ccc(C(=O)[C@H](C)OC(=O)[C@@H](NC(=O)Nc2ccccc2)C(C)C)cc1.
What is the InChIKey of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
The InChIKey is ODEBDPHKVKVQGM-LPHOPBHVSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-14(2)19(24-22(27)23-18-8-6-5-7-9-18)21(26)28-16(4)20(25)17-12-10-15(3)11-13-17/h5-14,16,19H,1-4H3,(H2,23,24,27)/t16-,19-/m0/s1.
What are the key properties of [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate?
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate has a molecular weight of 382.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate is sourced from PubChem (CID 7616997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).