3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid

C16H14N2O5 — CID 170872488

IUPAC3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C16H14N2O5/c17-12(7-14(19)20)13-6-5-9(23-13)8-18-15(21)10-3-1-2-4-11(10)16(18)22/h1-6,12H,7-8,17H2,(H,19,20)
InChIKeyGMLHJIGEPPACON-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.55
Rot. Bonds5

About 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid

3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid (PubChem CID 170872488) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid
PubChem CID170872488
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid
SMILESNC(CC(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)o1
InChIInChI=1S/C16H14N2O5/c17-12(7-14(19)20)13-6-5-9(23-13)8-18-15(21)10-3-1-2-4-11(10)16(18)22/h1-6,12H,7-8,17H2,(H,19,20)
InChIKeyGMLHJIGEPPACON-UHFFFAOYSA-N
XLogP1.55
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-carbohydrazide
CID 63572812
2-[[5-(3-aminopropyl)furan-2-yl]methyl]isoindole-1,3-dione
CID 170878360
(E)-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methylprop-2-enoic acid
CID 170873066
(3S)-3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoic acid
CID 762962
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 53215949
3-amino-3-[2-(5-methylfuran-2-yl)phenyl]propanoic acid
CID 170872895
6-amino-3-[(1,3-dioxoisoindol-2-yl)methyl]-2-methylbenzoic acid
CID 23444673
2-(2-amino-2-phenylmethoxyethyl)isoindole-1,3-dione
CID 57109215
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropanoic acid
CID 67719573
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid?
The IUPAC name of 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid (CID 170872488) is 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid is NC(CC(=O)O)c1ccc(CN2C(=O)c3ccccc3C2=O)o1.
What is the InChIKey of 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid?
The InChIKey is GMLHJIGEPPACON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c17-12(7-14(19)20)13-6-5-9(23-13)8-18-15(21)10-3-1-2-4-11(10)16(18)22/h1-6,12H,7-8,17H2,(H,19,20).
What are the key properties of 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid?
3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid has a molecular weight of 314.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]propanoic acid is sourced from PubChem (CID 170872488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).