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

C15H20ClN3O4 — CID 11975698

IUPAC3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIInChI=1S/C15H19N3O4.ClH/c19-13(17-6-5-15(21)22)3-4-14(20)18-12-2-1-10-8-16-9-11(10)7-12;/h1-2,7,16H,3-6,8-9H2,(H,17,19)(H,18,20)(H,21,22);1H
InChIKeyYOZDIPFCRSIQFR-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.02
Rot. Bonds7

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

3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride (PubChem CID 11975698) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride
PubChem CID11975698
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Name3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride
SMILESCl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIInChI=1S/C15H19N3O4.ClH/c19-13(17-6-5-15(21)22)3-4-14(20)18-12-2-1-10-8-16-9-11(10)7-12;/h1-2,7,16H,3-6,8-9H2,(H,17,19)(H,18,20)(H,21,22);1H
InChIKeyYOZDIPFCRSIQFR-UHFFFAOYSA-N
XLogP1.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride (CID 11975698) is 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride is Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2.
What is the InChIKey of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride?
The InChIKey is YOZDIPFCRSIQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.ClH/c19-13(17-6-5-15(21)22)3-4-14(20)18-12-2-1-10-8-16-9-11(10)7-12;/h1-2,7,16H,3-6,8-9H2,(H,17,19)(H,18,20)(H,21,22);1H.
What are the key properties of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride?
3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]propanoic acid;hydrochloride has a molecular weight of 341.80 g/mol, XLogP of 1.02, 7 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]propanoic acid;hydrochloride is sourced from PubChem (CID 11975698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).