(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid

C23H28N4O5 — CID 95388581

IUPAC(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28N4O5/c28-22(25-18-4-5-20-21(14-18)32-12-11-31-20)13-17(23(29)30)15-26-7-9-27(10-8-26)16-19-3-1-2-6-24-19/h1-6,14,17H,7-13,15-16H2,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyYXMCCJQAAGIHKE-QGZVFWFLSA-N
MW440.50 g/mol
LogP1.70
Rot. Bonds8

About (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid

(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid (PubChem CID 95388581) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
PubChem CID95388581
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
SMILESO=C(C[C@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C23H28N4O5/c28-22(25-18-4-5-20-21(14-18)32-12-11-31-20)13-17(23(29)30)15-26-7-9-27(10-8-26)16-19-3-1-2-6-24-19/h1-6,14,17H,7-13,15-16H2,(H,25,28)(H,29,30)/t17-/m1/s1
InChIKeyYXMCCJQAAGIHKE-QGZVFWFLSA-N
XLogP1.70
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-(4-chloroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53369388
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[(4-methylpiperazin-1-yl)methyl]-4-oxobutanoic acid
CID 52996810
4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-4-oxobutanoic acid
CID 53369049
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]butanoic acid
CID 95390853
4-(2-fluoroanilino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 53368115
4-(4-chloroanilino)-4-oxo-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]butanoic acid
CID 53370115
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24560890
(2S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391850
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-[[2-hydroxyethyl(methyl)amino]methyl]-4-oxobutanoic acid
CID 95391849
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylbutanamide
CID 2948413
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]acetamide
CID 171704634
(2R)-4-(4-hydroxyanilino)-4-oxo-2-[[4-(pyridin-3-ylmethyl)piperazin-1-yl]methyl]butanoic acid
CID 95860305

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The IUPAC name of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid (CID 95388581) is (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid.
What is the SMILES notation for (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The canonical SMILES for (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid is O=C(C[C@H](CN1CCN(Cc2ccccn2)CC1)C(=O)O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
The InChIKey is YXMCCJQAAGIHKE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N4O5/c28-22(25-18-4-5-20-21(14-18)32-12-11-31-20)13-17(23(29)30)15-26-7-9-27(10-8-26)16-19-3-1-2-6-24-19/h1-6,14,17H,7-13,15-16H2,(H,25,28)(H,29,30)/t17-/m1/s1.
What are the key properties of (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid?
(2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid has a molecular weight of 440.50 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxo-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]butanoic acid is sourced from PubChem (CID 95388581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).