N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide

C20H22N2O5 — CID 4156085

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
SMILESCC(C(=O)NC(CO)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-13(15-5-3-2-4-6-15)19(24)22-16(11-23)20(25)21-10-14-7-8-17-18(9-14)27-12-26-17/h2-9,13,16,23H,10-12H2,1H3,(H,21,25)(H,22,24)
InChIKeyYSSJHJHHRKNFMI-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.31
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide (PubChem CID 4156085) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
PubChem CID4156085
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
SMILESCC(C(=O)NC(CO)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H22N2O5/c1-13(15-5-3-2-4-6-15)19(24)22-16(11-23)20(25)21-10-14-7-8-17-18(9-14)27-12-26-17/h2-9,13,16,23H,10-12H2,1H3,(H,21,25)(H,22,24)
InChIKeyYSSJHJHHRKNFMI-UHFFFAOYSA-N
XLogP1.31
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724715
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 4258209
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-phenylbutanoate
CID 7811277
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 8640135
N-(1,3-benzodioxol-5-ylmethyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904025
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-phenylethylamino)acetamide
CID 84867168
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
(2R)-2-(1,3-benzodioxol-5-ylmethylamino)-2-phenylethanol
CID 107862523
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 8009715

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide (CID 4156085) is N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide is CC(C(=O)NC(CO)C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide?
The InChIKey is YSSJHJHHRKNFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13(15-5-3-2-4-6-15)19(24)22-16(11-23)20(25)21-10-14-7-8-17-18(9-14)27-12-26-17/h2-9,13,16,23H,10-12H2,1H3,(H,21,25)(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide has a molecular weight of 370.41 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide is sourced from PubChem (CID 4156085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).