5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid

C13H13NO4 — CID 141246440

IUPAC5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid
SMILESNC(=O)CC(CC(=O)O)c1cccc2occc12
InChIInChI=1S/C13H13NO4/c14-12(15)6-8(7-13(16)17)9-2-1-3-11-10(9)4-5-18-11/h1-5,8H,6-7H2,(H2,14,15)(H,16,17)
InChIKeyLMEGFKOMVPTBGR-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.87
Rot. Bonds5

About 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid

5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid (PubChem CID 141246440) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid
PubChem CID141246440
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid
SMILESNC(=O)CC(CC(=O)O)c1cccc2occc12
InChIInChI=1S/C13H13NO4/c14-12(15)6-8(7-13(16)17)9-2-1-3-11-10(9)4-5-18-11/h1-5,8H,6-7H2,(H2,14,15)(H,16,17)
InChIKeyLMEGFKOMVPTBGR-UHFFFAOYSA-N
XLogP1.87
TPSA93.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-amino-3-(2-fluorophenyl)-5-oxopentanoic acid
CID 97013866
(2S)-2-amino-2-(1-benzofuran-4-yl)ethanol
CID 96741670
3-(1-benzofuran-4-yl)-2,2-dimethylpropanoic acid
CID 117310807
3-(2-iodophenyl)pentanediamide
CID 20546578
3-(2-chlorophenyl)pentanediamide
CID 13034531
3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid
CID 23468815
4-amino-3-(2-methylfuran-3-yl)butanoic acid
CID 82601605
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
3-(2-methoxyphenyl)pentanediamide
CID 20546356
1-benzofuran-4-carbonyl chloride
CID 23450130
(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
N-[(2R)-3-amino-2-methyl-3-oxopropyl]-1-benzofuran-4-carboxamide
CID 71223636

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid?
The IUPAC name of 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid (CID 141246440) is 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid is NC(=O)CC(CC(=O)O)c1cccc2occc12.
What is the InChIKey of 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid?
The InChIKey is LMEGFKOMVPTBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c14-12(15)6-8(7-13(16)17)9-2-1-3-11-10(9)4-5-18-11/h1-5,8H,6-7H2,(H2,14,15)(H,16,17).
What are the key properties of 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid?
5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid has a molecular weight of 247.25 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(1-benzofuran-4-yl)-5-oxopentanoic acid is sourced from PubChem (CID 141246440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).