[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

C27H29NO6 — CID 2572185

IUPAC[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H29NO6/c1-19(34-27(30)22-15-23(31-2)25(33-4)24(16-22)32-3)26(29)28(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-16,19H,17-18H2,1-4H3/t19-/m0/s1
InChIKeyIEJICXABQAMKDT-IBGZPJMESA-N
MW463.53 g/mol
LogP4.49
Rot. Bonds10

About [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate

[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 2572185) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID2572185
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C27H29NO6/c1-19(34-27(30)22-15-23(31-2)25(33-4)24(16-22)32-3)26(29)28(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-16,19H,17-18H2,1-4H3/t19-/m0/s1
InChIKeyIEJICXABQAMKDT-IBGZPJMESA-N
XLogP4.49
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N,N-dibenzyl-2-methyl-3-oxo-3-(3,4,5-trimethoxyphenyl)propanamide
CID 986606
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624891
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
(2S)-N,N-dibenzyl-2-(2-methoxyphenoxy)propanamide
CID 40742883
[1-(dibenzylamino)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 42972459
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 3-(methylsulfamoyl)benzoate
CID 2607540
[1-(dibenzylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 18274566
[(2R)-1-(dibenzylamino)-1-oxopropan-2-yl] 2-(2,4-dimethoxyphenyl)acetate
CID 31883866
N-benzyl-3,4,5-trimethoxy-N-methylbenzamide
CID 669607
[1-(dibenzylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 55319467
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
methyl (2S)-2-[benzyl-(3,4,5-trimethoxybenzoyl)amino]propanoate
CID 71905565

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (CID 2572185) is [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is IEJICXABQAMKDT-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29NO6/c1-19(34-27(30)22-15-23(31-2)25(33-4)24(16-22)32-3)26(29)28(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-16,19H,17-18H2,1-4H3/t19-/m0/s1.
What are the key properties of [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 463.53 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 2572185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).