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

C23H27N3O5 — CID 8996942

IUPAC[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C23H27N3O5/c1-14(2)25-23(30)24-13-17-9-11-18(12-10-17)22(29)31-16(4)21(28)26-20-8-6-5-7-19(20)15(3)27/h5-12,14,16H,13H2,1-4H3,(H,26,28)(H2,24,25,30)/t16-/m0/s1
InChIKeyGJTOVGXCORIMBH-INIZCTEOSA-N
MW425.49 g/mol
LogP3.28
Rot. Bonds8

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

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8996942) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8996942
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(CNC(=O)NC(C)C)cc1
InChIInChI=1S/C23H27N3O5/c1-14(2)25-23(30)24-13-17-9-11-18(12-10-17)22(29)31-16(4)21(28)26-20-8-6-5-7-19(20)15(3)27/h5-12,14,16H,13H2,1-4H3,(H,26,28)(H2,24,25,30)/t16-/m0/s1
InChIKeyGJTOVGXCORIMBH-INIZCTEOSA-N
XLogP3.28
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7735037
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996873
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915148
[1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 46625675
[(2R)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915507
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 25387385
[(2S)-1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915405
1-(2-acetylphenyl)-3-propan-2-ylurea
CID 28738066
[(2S)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996979
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8996980
[1-(2-acetylanilino)-1-oxopropan-2-yl] 3-hydroxy-4-methylbenzoate
CID 17417404
[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-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8996942) is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1ccc(CNC(=O)NC(C)C)cc1.
What is the InChIKey of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is GJTOVGXCORIMBH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14(2)25-23(30)24-13-17-9-11-18(12-10-17)22(29)31-16(4)21(28)26-20-8-6-5-7-19(20)15(3)27/h5-12,14,16H,13H2,1-4H3,(H,26,28)(H2,24,25,30)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 425.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8996942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).