2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid

C16H19N3O6 — CID 108873596

IUPAC2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NC(C)C(=O)O)cc2C1=O
InChIInChI=1S/C16H19N3O6/c1-9(15(22)23)17-16(24)18-10-4-5-11-12(8-10)14(21)19(13(11)20)6-3-7-25-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23)(H2,17,18,24)
InChIKeyWFBOQCYXAUATTI-UHFFFAOYSA-N
MW349.34 g/mol
LogP0.91
Rot. Bonds7

About 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid

2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid (PubChem CID 108873596) has the molecular formula C16H19N3O6 and a molecular weight of 349.34 g/mol. Its IUPAC name is 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
PubChem CID108873596
Molecular FormulaC16H19N3O6
Molecular Weight349.34 g/mol
Exact Mass349.13
IUPAC Name2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid
SMILESCOCCCN1C(=O)c2ccc(NC(=O)NC(C)C(=O)O)cc2C1=O
InChIInChI=1S/C16H19N3O6/c1-9(15(22)23)17-16(24)18-10-4-5-11-12(8-10)14(21)19(13(11)20)6-3-7-25-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23)(H2,17,18,24)
InChIKeyWFBOQCYXAUATTI-UHFFFAOYSA-N
XLogP0.91
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108873601
1-[1-(2-ethoxy-5-methylphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873604
1-(2,2-diethoxyethyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873877
1-(2-methoxyphenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873532
1-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108873546
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]pyrrolidine-1-carboxamide
CID 108873670
1-[2-(4-hydroxyphenyl)ethyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873554
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]azepane-1-carboxamide
CID 108873671
1-(2-cyanophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873547
1-(4-aminophenyl)-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-1-phenylurea
CID 108873707
1-[(3-fluorophenyl)methyl]-3-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]urea
CID 108873851
N-[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]-2,6-dimethylpiperidine-1-carboxamide
CID 108873703

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid?
The IUPAC name of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid (CID 108873596) is 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid?
The canonical SMILES for 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid is COCCCN1C(=O)c2ccc(NC(=O)NC(C)C(=O)O)cc2C1=O.
What is the InChIKey of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid?
The InChIKey is WFBOQCYXAUATTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6/c1-9(15(22)23)17-16(24)18-10-4-5-11-12(8-10)14(21)19(13(11)20)6-3-7-25-2/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23)(H2,17,18,24).
What are the key properties of 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid?
2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid has a molecular weight of 349.34 g/mol, XLogP of 0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methoxypropyl)-1,3-dioxoisoindol-5-yl]carbamoylamino]propanoic acid is sourced from PubChem (CID 108873596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).