[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

C24H30N2O4 — CID 8914880

IUPAC[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C24H30N2O4/c1-5-17(4)19-10-12-20(13-11-19)22(27)15-30-23(28)21-8-6-18(7-9-21)14-25-24(29)26-16(2)3/h6-13,16-17H,5,14-15H2,1-4H3,(H2,25,26,29)/t17-/m0/s1
InChIKeyNSLCNMPJYMOYSQ-KRWDZBQOSA-N
MW410.51 g/mol
LogP4.45
Rot. Bonds9

About [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate

[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (PubChem CID 8914880) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
PubChem CID8914880
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
SMILESCC[C@H](C)c1ccc(C(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1
InChIInChI=1S/C24H30N2O4/c1-5-17(4)19-10-12-20(13-11-19)22(27)15-30-23(28)21-8-6-18(7-9-21)14-25-24(29)26-16(2)3/h6-13,16-17H,5,14-15H2,1-4H3,(H2,25,26,29)/t17-/m0/s1
InChIKeyNSLCNMPJYMOYSQ-KRWDZBQOSA-N
XLogP4.45
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate with MolForge

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914933
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734994
N-[4-[(2S)-butan-2-yl]phenyl]-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9270671
[2-(2-acetylhydrazinyl)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915474
butyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 24531028
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734846
(2-oxo-2-pyrrolidin-1-ylethyl) 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734839
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
ethyl 4-[(pentan-3-ylcarbamoylamino)methyl]benzoate
CID 108888411
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734851

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The IUPAC name of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate (CID 8914880) is [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The canonical SMILES for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is CC[C@H](C)c1ccc(C(=O)COC(=O)c2ccc(CNC(=O)NC(C)C)cc2)cc1.
What is the InChIKey of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
The InChIKey is NSLCNMPJYMOYSQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-17(4)19-10-12-20(13-11-19)22(27)15-30-23(28)21-8-6-18(7-9-21)14-25-24(29)26-16(2)3/h6-13,16-17H,5,14-15H2,1-4H3,(H2,25,26,29)/t17-/m0/s1.
What are the key properties of [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate?
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate has a molecular weight of 410.51 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate is sourced from PubChem (CID 8914880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).