5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid

C16H18N2O5 — CID 119234174

IUPAC5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c19-13(17-9-4-3-7-14(20)21)8-10-18-15(22)11-5-1-2-6-12(11)16(18)23/h1-2,5-6H,3-4,7-10H2,(H,17,19)(H,20,21)
InChIKeyZIXIZWHECZHHBB-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.04
Rot. Bonds8

About 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid

5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid (PubChem CID 119234174) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid.

Molecular Properties

Compound Name5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
PubChem CID119234174
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
SMILESO=C(O)CCCCNC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c19-13(17-9-4-3-7-14(20)21)8-10-18-15(22)11-5-1-2-6-12(11)16(18)23/h1-2,5-6H,3-4,7-10H2,(H,17,19)(H,20,21)
InChIKeyZIXIZWHECZHHBB-UHFFFAOYSA-N
XLogP1.04
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
CID 108889388
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
3-(1,3-dioxoisoindol-2-yl)-N-(4-methoxybutyl)propanamide
CID 110417982
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
3-(1,3-dioxoisoindol-2-yl)-N-[2-[2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyldisulfanyl]ethyl]propanamide
CID 56842591
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-(methylamino)butanamide
CID 119783914
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]butanamide;hydrochloride
CID 119323815
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
CID 7728318
5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid
CID 90680384
4-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]pentanamide
CID 120562654
acetic acid;5-aminopentan-2-one;3-aminopropanoic acid;2-benzofuran-1,3-dione;3-(1,3-dioxoisoindol-2-yl)propanoic acid;4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]butanoic acid;hydrochloride
CID 167631347
N-[2-(dimethylamino)ethyl]-3-(1,3-dioxoisoindol-2-yl)propanamide;hydrochloride
CID 126460177

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid?
The IUPAC name of 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid (CID 119234174) is 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid.
What is the SMILES notation for 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid?
The canonical SMILES for 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid is O=C(O)CCCCNC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid?
The InChIKey is ZIXIZWHECZHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-13(17-9-4-3-7-14(20)21)8-10-18-15(22)11-5-1-2-6-12(11)16(18)23/h1-2,5-6H,3-4,7-10H2,(H,17,19)(H,20,21).
What are the key properties of 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid?
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid has a molecular weight of 318.33 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid is sourced from PubChem (CID 119234174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).