[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

C21H22N2O6 — CID 7571928

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c1-13(23-20(25)16-6-4-3-5-7-16)21(26)29-14(2)19(24)22-11-15-8-9-17-18(10-15)28-12-27-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1
InChIKeyUWKHJGHFONMAFG-KBPBESRZSA-N
MW398.42 g/mol
LogP1.78
Rot. Bonds7

About [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (PubChem CID 7571928) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
PubChem CID7571928
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22N2O6/c1-13(23-20(25)16-6-4-3-5-7-16)21(26)29-14(2)19(24)22-11-15-8-9-17-18(10-15)28-12-27-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1
InChIKeyUWKHJGHFONMAFG-KBPBESRZSA-N
XLogP1.78
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[(2-phenylacetyl)amino]acetate
CID 8523677
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984671
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 110348411
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2627685
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] butanoate
CID 7796706
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9036147
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765827

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (CID 7571928) is [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The InChIKey is UWKHJGHFONMAFG-KBPBESRZSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-13(23-20(25)16-6-4-3-5-7-16)21(26)29-14(2)19(24)22-11-15-8-9-17-18(10-15)28-12-27-17/h3-10,13-14H,11-12H2,1-2H3,(H,22,24)(H,23,25)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate has a molecular weight of 398.42 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).