[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate

C24H31NO4 — CID 8725560

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)c1ccc(COC(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-5-20(21-9-7-6-8-10-21)15-25-23(26)18(4)29-24(27)22-13-11-19(12-14-22)16-28-17(2)3/h6-14,17-18,20H,5,15-16H2,1-4H3,(H,25,26)/t18-,20+/m0/s1
InChIKeyHWIKNPPUSQBSPJ-AZUAARDMSA-N
MW397.52 g/mol
LogP4.47
Rot. Bonds10

About [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate

[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate (PubChem CID 8725560) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
PubChem CID8725560
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)c1ccc(COC(C)C)cc1)c1ccccc1
InChIInChI=1S/C24H31NO4/c1-5-20(21-9-7-6-8-10-21)15-25-23(26)18(4)29-24(27)22-13-11-19(12-14-22)16-28-17(2)3/h6-14,17-18,20H,5,15-16H2,1-4H3,(H,25,26)/t18-,20+/m0/s1
InChIKeyHWIKNPPUSQBSPJ-AZUAARDMSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate with MolForge

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Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8877793
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] pyridine-3-carboxylate
CID 9414407
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382807
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382817
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382770
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985824
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
CID 7203753
[2-phenyl-2-[4-(propan-2-yloxymethyl)benzoyl]oxyethyl] 4-(propan-2-yloxymethyl)benzoate
CID 57289114
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382760
[(2R)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8731026
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate (CID 8725560) is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate is CC[C@H](CNC(=O)[C@H](C)OC(=O)c1ccc(COC(C)C)cc1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
The InChIKey is HWIKNPPUSQBSPJ-AZUAARDMSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-20(21-9-7-6-8-10-21)15-25-23(26)18(4)29-24(27)22-13-11-19(12-14-22)16-28-17(2)3/h6-14,17-18,20H,5,15-16H2,1-4H3,(H,25,26)/t18-,20+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate?
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate has a molecular weight of 397.52 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 4-(propan-2-yloxymethyl)benzoate is sourced from PubChem (CID 8725560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).