methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate

C33H33NO4 — CID 102288972

IUPACmethyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate
SMILESCOC(=O)[C@H]([C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H33NO4/c1-37-29-20-18-27(19-21-29)30(22-31(35)28-16-10-5-11-17-28)32(33(36)38-2)34(23-25-12-6-3-7-13-25)24-26-14-8-4-9-15-26/h3-21,30,32H,22-24H2,1-2H3/t30-,32-/m0/s1
InChIKeyQVENCTRKLRGIJM-CDZUIXILSA-N
MW507.63 g/mol
LogP6.30
Rot. Bonds12

About methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate

methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate (PubChem CID 102288972) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate
PubChem CID102288972
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Namemethyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate
SMILESCOC(=O)[C@H]([C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H33NO4/c1-37-29-20-18-27(19-21-29)30(22-31(35)28-16-10-5-11-17-28)32(33(36)38-2)34(23-25-12-6-3-7-13-25)24-26-14-8-4-9-15-26/h3-21,30,32H,22-24H2,1-2H3/t30-,32-/m0/s1
InChIKeyQVENCTRKLRGIJM-CDZUIXILSA-N
XLogP6.30
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
(3R)-3-(4-methoxyphenyl)-1-phenylpentane-1,4-dione
CID 23661145
methyl (3S)-2-methyl-5-oxo-3,5-diphenylpentanoate
CID 58174664
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
4,4,4-trifluoro-3-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 71421950
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117
(3S)-3-(4-methoxyphenyl)-3-[methyl(phenyl)phosphoryl]-1-phenylpropan-1-one
CID 132581632

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate?
The IUPAC name of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate (CID 102288972) is methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate is COC(=O)[C@H]([C@@H](CC(=O)c1ccccc1)c1ccc(OC)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate?
The InChIKey is QVENCTRKLRGIJM-CDZUIXILSA-N. The full InChI is InChI=1S/C33H33NO4/c1-37-29-20-18-27(19-21-29)30(22-31(35)28-16-10-5-11-17-28)32(33(36)38-2)34(23-25-12-6-3-7-13-25)24-26-14-8-4-9-15-26/h3-21,30,32H,22-24H2,1-2H3/t30-,32-/m0/s1.
What are the key properties of methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate?
methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate has a molecular weight of 507.63 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-(dibenzylamino)-3-(4-methoxyphenyl)-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 102288972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).