[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

C22H24N2O6 — CID 2376789

IUPAC[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-14(2)20(24-21(26)16-6-4-3-5-7-16)22(27)28-12-19(25)23-11-15-8-9-17-18(10-15)30-13-29-17/h3-10,14,20H,11-13H2,1-2H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyQPPLINDQVARJOR-FQEVSTJZSA-N
MW412.44 g/mol
LogP2.03
Rot. Bonds8

About [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (PubChem CID 2376789) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
PubChem CID2376789
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O6/c1-14(2)20(24-21(26)16-6-4-3-5-7-16)22(27)28-12-19(25)23-11-15-8-9-17-18(10-15)30-13-29-17/h3-10,14,20H,11-13H2,1-2H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyQPPLINDQVARJOR-FQEVSTJZSA-N
XLogP2.03
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate with MolForge

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Related Compounds

N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
CID 669595
N-cyclohexyl-1,3-benzodioxole-5-carboxamide
CID 669586
Ethyl 2-[2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-1-oxoisoquinolin-5-yl]oxypropanoate
CID 4289057
N-(1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl)-7-fluoro-4-oxo-4H-chromene-2-carboxamide
CID 11539096
(3s,4s)-4-({[4-Methoxy-3-(3-Methoxypropoxy)benzoyl](Propan-2-Yl)amino}methyl)pyrrolidin-3-Yl Benzylcarbamate
CID 59271992
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)propanamide
CID 1529576
N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 2306549
L-Phenylalanine, N-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-
CID 44153421
N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 155513054
N-(1,3-benzodioxol-5-ylmethyl)-3-phenylpropanamide
CID 673798
N-(1,3-benzodioxol-5-ylmethyl)-4-methoxybenzamide
CID 789880

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate (CID 2376789) is [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
The InChIKey is QPPLINDQVARJOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-14(2)20(24-21(26)16-6-4-3-5-7-16)22(27)28-12-19(25)23-11-15-8-9-17-18(10-15)30-13-29-17/h3-10,14,20H,11-13H2,1-2H3,(H,23,25)(H,24,26)/t20-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate?
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate has a molecular weight of 412.44 g/mol, XLogP of 2.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2376789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).