[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

C22H24N2O6 — CID 4783320

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C22H24N2O6/c1-13(2)20(24-21(26)15-6-4-14(3)5-7-15)22(27)28-11-19(25)23-16-8-9-17-18(10-16)30-12-29-17/h4-10,13,20H,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOHCNXKVUDCZXPJ-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.66
Rot. Bonds7

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (PubChem CID 4783320) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
PubChem CID4783320
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
SMILESCc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1
InChIInChI=1S/C22H24N2O6/c1-13(2)20(24-21(26)15-6-4-14(3)5-7-15)22(27)28-11-19(25)23-16-8-9-17-18(10-16)30-12-29-17/h4-10,13,20H,11-12H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyOHCNXKVUDCZXPJ-UHFFFAOYSA-N
XLogP2.66
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3879727
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617233
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305613
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305619
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(3-morpholin-4-ylsulfonylbenzoyl)amino]butanoate
CID 4841696
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
[2-[(6-methoxy-3-pyridinyl)amino]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 7987092
N-[1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 6915217
N-[(2S)-1-(1,3-benzodioxol-5-ylamino)-3-methyl-1-oxobutan-2-yl]-4-tert-butylbenzamide
CID 2079994
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate (CID 4783320) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is Cc1ccc(C(=O)NC(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)C(C)C)cc1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
The InChIKey is OHCNXKVUDCZXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(2)20(24-21(26)15-6-4-14(3)5-7-15)22(27)28-11-19(25)23-16-8-9-17-18(10-16)30-12-29-17/h4-10,13,20H,11-12H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate has a molecular weight of 412.44 g/mol, XLogP of 2.66, 7 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-ylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 4783320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).