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

C21H24ClN3O4 — CID 11452815

IUPAC3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIInChI=1S/C21H23N3O4.ClH/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);1H
InChIKeyRBABMOJRGASPSQ-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.76
Rot. Bonds8

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

3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride (PubChem CID 11452815) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride
PubChem CID11452815
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride
SMILESCl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIInChI=1S/C21H23N3O4.ClH/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);1H
InChIKeyRBABMOJRGASPSQ-UHFFFAOYSA-N
XLogP2.76
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride?
The IUPAC name of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride (CID 11452815) is 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride.
What is the SMILES notation for 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride?
The canonical SMILES for 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride is Cl.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;hydrochloride?
The InChIKey is RBABMOJRGASPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4.ClH/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);1H.
What are the key properties of 3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride?
3-[[4-(2,3-dihydro-1H-isoindol-5-ylamino)-4-oxobutanoyl]amino]-3-phenylpropanoic acid;hydrochloride has a molecular weight of 417.89 g/mol, XLogP of 2.76, 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;hydrochloride is sourced from PubChem (CID 11452815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).