2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid

C22H24N2O6 — CID 23827284

IUPAC2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C22H24N2O6/c1-13(2)9-17(22(27)28)23-20(25)11-14-5-3-4-6-16(14)24-21(26)15-7-8-18-19(10-15)30-12-29-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyHLNGIXDEICOKOC-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.83
Rot. Bonds8

About 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid

2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid (PubChem CID 23827284) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid
PubChem CID23827284
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C22H24N2O6/c1-13(2)9-17(22(27)28)23-20(25)11-14-5-3-4-6-16(14)24-21(26)15-7-8-18-19(10-15)30-12-29-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyHLNGIXDEICOKOC-UHFFFAOYSA-N
XLogP2.83
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

4-methyl-2-[[2-[2-(pyridine-3-carbonylamino)phenyl]acetyl]amino]pentanoic acid
CID 23936302
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788
2-(1,3-benzodioxole-5-carbonylamino)-3-hydroxypropanoic acid
CID 16770821
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
2-[[2-[2-[(3-tert-butyl-1-methylpyrazole-5-carbonyl)amino]phenyl]acetyl]amino]-4-methylpentanoic acid
CID 23827113
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 46636704
N-(2-propoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 26897998
N-[2-(propylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 6457856
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid (CID 23827284) is 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is HLNGIXDEICOKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13(2)9-17(22(27)28)23-20(25)11-14-5-3-4-6-16(14)24-21(26)15-7-8-18-19(10-15)30-12-29-18/h3-8,10,13,17H,9,11-12H2,1-2H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid?
2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 412.44 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(1,3-benzodioxole-5-carbonylamino)phenyl]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 23827284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).