6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid

C18H23N3O5 — CID 108889388

IUPAC6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O5/c22-15(23)9-2-1-5-10-19-18(26)20-11-6-12-21-16(24)13-7-3-4-8-14(13)17(21)25/h3-4,7-8H,1-2,5-6,9-12H2,(H,22,23)(H2,19,20,26)
InChIKeyICXKBWRMIPSZJM-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.62
Rot. Bonds10

About 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid

6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid (PubChem CID 108889388) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
PubChem CID108889388
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid
SMILESO=C(O)CCCCCNC(=O)NCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H23N3O5/c22-15(23)9-2-1-5-10-19-18(26)20-11-6-12-21-16(24)13-7-3-4-8-14(13)17(21)25/h3-4,7-8H,1-2,5-6,9-12H2,(H,22,23)(H2,19,20,26)
InChIKeyICXKBWRMIPSZJM-UHFFFAOYSA-N
XLogP1.62
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.62
H-Bond Donors ≤ 53
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-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
5-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]pentanoic acid
CID 119234174
8-(1,3-dioxoisoindol-2-yl)-3-oxooctanoic acid
CID 19828637
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-methoxyethyl)urea
CID 108889356
1-benzhydryl-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889375
5-[[(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[(2-iodoacetyl)amino]hexanoyl]amino]pentanoic acid
CID 90680384
3-amino-N-[4-(1,3-dioxoisoindol-2-yl)butyl]propanamide
CID 119323792
2-[3-[10-[3-(1,3-dioxoisoindol-2-yl)propylamino]decylamino]propyl]isoindole-1,3-dione
CID 46192998
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(1-phenylethyl)urea
CID 108889374
1-[(2-chlorophenyl)methyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889363
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(2-piperazin-1-ylethyl)urea
CID 108889439

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid?
The IUPAC name of 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid (CID 108889388) is 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid.
What is the SMILES notation for 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid?
The canonical SMILES for 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid is O=C(O)CCCCCNC(=O)NCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid?
The InChIKey is ICXKBWRMIPSZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15(23)9-2-1-5-10-19-18(26)20-11-6-12-21-16(24)13-7-3-4-8-14(13)17(21)25/h3-4,7-8H,1-2,5-6,9-12H2,(H,22,23)(H2,19,20,26).
What are the key properties of 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid?
6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid has a molecular weight of 361.40 g/mol, XLogP of 1.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,3-dioxoisoindol-2-yl)propylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 108889388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).