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

C21H23N3O4 — CID 11452816

IUPAC3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-19(23-17-7-6-15-12-22-13-16(15)10-17)8-9-20(26)24-18(11-21(27)28)14-4-2-1-3-5-14/h1-7,10,18,22H,8-9,11-13H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyDBOQCKFLGLRZBD-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.34
Rot. Bonds8

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

3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 11452816) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
PubChem CID11452816
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIInChI=1S/C21H23N3O4/c25-19(23-17-7-6-15-12-22-13-16(15)10-17)8-9-20(26)24-18(11-21(27)28)14-4-2-1-3-5-14/h1-7,10,18,22H,8-9,11-13H2,(H,23,25)(H,24,26)(H,27,28)
InChIKeyDBOQCKFLGLRZBD-UHFFFAOYSA-N
XLogP2.34
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
3-(4-Fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 46911721
3-(4-Methylphenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862018
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-4-phenyl-butyric acid
CID 10363350
3-[3-(4-Carbamimidoyl-phenylcarbamoyl)-propionylamino]-3-phenyl-propionic acid
CID 10407528
4-[[(2R)-1-[4-(3-aminophenyl)phenyl]-3-carboxypropan-2-yl]amino]-4-oxobutanoic acid
CID 59607693
3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 11452815
3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride
CID 11975698
3-[[4-Oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]-3-phenylpropanoic acid;hydrochloride
CID 49862723
3-(2-Fluorophenyl)-3-[[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)butanoyl]amino]propanoic acid;hydrochloride
CID 49862800
3-[3-oxo-5-(4-piperidin-4-ylbutanoylamino)-1H-isoindol-2-yl]butanoic acid;hydrochloride
CID 56660023
3-[3-oxo-5-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindol-2-yl]butanoic acid;hydrochloride
CID 56663491

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 11452816) is 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1.
What is the InChIKey of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is DBOQCKFLGLRZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-19(23-17-7-6-15-12-22-13-16(15)10-17)8-9-20(26)24-18(11-21(27)28)14-4-2-1-3-5-14/h1-7,10,18,22H,8-9,11-13H2,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid?
3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11452816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).