3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid

C22H23N3O6 — CID 11975697

IUPAC3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O6/c26-20(24-16-3-1-14-10-23-11-15(14)7-16)5-6-21(27)25-17(9-22(28)29)13-2-4-18-19(8-13)31-12-30-18/h1-4,7-8,17,23H,5-6,9-12H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyTYTHBXMTSPUPRQ-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.07
Rot. Bonds8

About 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid

3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid (PubChem CID 11975697) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid
PubChem CID11975697
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid
SMILESO=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O6/c26-20(24-16-3-1-14-10-23-11-15(14)7-16)5-6-21(27)25-17(9-22(28)29)13-2-4-18-19(8-13)31-12-30-18/h1-4,7-8,17,23H,5-6,9-12H2,(H,24,26)(H,25,27)(H,28,29)
InChIKeyTYTHBXMTSPUPRQ-UHFFFAOYSA-N
XLogP2.07
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Benzo[1,3]dioxol-5-yl-3-({5-oxo-1-[3-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-phenyl]-pyrrolidine-3-carbonyl}-amino)-propionic acid
CID 10480848
3-Benzo[1,3]dioxol-5-yl-3-({1-[2-fluoro-5-(1,4,5,6-tetrahydro-pyrimidin-2-ylamino)-phenyl]-5-oxo-pyrrolidine-3-carbonyl}-amino)-propionic acid
CID 10097881
(2S,3S,4R)-4-Benzo[1,3]dioxol-5-yl-1-[(butyl-phenyl-carbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10792319
(2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-1-[(2,6-diethyl-phenylcarbamoyl)-methyl]-2-(4-methoxy-phenyl)-pyrrolidine-3-carboxylic acid
CID 10839947
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(3R)-5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]propanoic acid
CID 44330015
3-(1,3-Benzodioxol-5-yl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 46911723
3-(3,4-Dimethoxyphenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862024
3-(1,3-Benzodioxol-5-yl)-3-[[5-oxo-5-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pentanoyl]amino]propanoic acid;hydrochloride
CID 49862105
N-(1,3-benzodioxol-5-yl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 6497655
Methyl 3-(5-amino-1,3-dioxoisoindolin-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
CID 461666
3-Benzo[1,3]dioxol-5-yl-3-[3-(4-carbamimidoyl-phenylcarbamoyl)-propionylamino]-propionic acid
CID 9888685
(S)-3-Benzo[1,3]dioxol-5-yl-3-[3-(4-carbamimidoyl-phenylcarbamoyl)-propionylamino]-propionic acid
CID 44316450

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid (CID 11975697) is 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid is O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid?
The InChIKey is TYTHBXMTSPUPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c26-20(24-16-3-1-14-10-23-11-15(14)7-16)5-6-21(27)25-17(9-22(28)29)13-2-4-18-19(8-13)31-12-30-18/h1-4,7-8,17,23H,5-6,9-12H2,(H,24,26)(H,25,27)(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid?
3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid has a molecular weight of 425.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid is sourced from PubChem (CID 11975697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).