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

C20H23NO6 — CID 8013279

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-13(19(22)21-12-14-8-6-5-7-9-14)27-20(23)15-10-16(24-2)18(26-4)17(11-15)25-3/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyUOSOBFVHUMHUAQ-ZDUSSCGKSA-N
MW373.41 g/mol
LogP2.57
Rot. Bonds8

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

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (PubChem CID 8013279) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
PubChem CID8013279
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C20H23NO6/c1-13(19(22)21-12-14-8-6-5-7-9-14)27-20(23)15-10-16(24-2)18(26-4)17(11-15)25-3/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1
InChIKeyUOSOBFVHUMHUAQ-ZDUSSCGKSA-N
XLogP2.57
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate with MolForge

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 55320288
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-(3-methylbutoxy)benzoate
CID 16501487
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7785850
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 55419475
[(2S)-1-(dibenzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572185
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 30402263
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate (CID 8013279) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
The InChIKey is UOSOBFVHUMHUAQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23NO6/c1-13(19(22)21-12-14-8-6-5-7-9-14)27-20(23)15-10-16(24-2)18(26-4)17(11-15)25-3/h5-11,13H,12H2,1-4H3,(H,21,22)/t13-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate has a molecular weight of 373.41 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).