[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C21H25N3O4 — CID 7735037

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-14(2)23-21(27)22-13-16-9-11-17(12-10-16)20(26)28-15(3)19(25)24-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,24,25)(H2,22,23,27)/t15-/m0/s1
InChIKeyCYNGRMSZEITGBA-HNNXBMFYSA-N
MW383.45 g/mol
LogP3.08
Rot. Bonds7

About [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 7735037) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID7735037
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(C)NC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H25N3O4/c1-14(2)23-21(27)22-13-16-9-11-17(12-10-16)20(26)28-15(3)19(25)24-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,24,25)(H2,22,23,27)/t15-/m0/s1
InChIKeyCYNGRMSZEITGBA-HNNXBMFYSA-N
XLogP3.08
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996942
[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915507
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915405
4-O-[(2S)-1-anilino-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296552
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996979
[(2S)-1-anilino-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506398
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826467
[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915177
[1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 46826492

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 7735037) is [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(C)NC(=O)NCc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is CYNGRMSZEITGBA-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(2)23-21(27)22-13-16-9-11-17(12-10-16)20(26)28-15(3)19(25)24-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3,(H,24,25)(H2,22,23,27)/t15-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 7735037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).