(3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid

C13H13NO4 — CID 78953838

IUPAC(3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid
SMILESCC(=O)N[C@H](CC(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C13H13NO4/c1-8(15)14-10(7-13(16)17)12-6-9-4-2-3-5-11(9)18-12/h2-6,10H,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyIHXHSOVLODAELC-SNVBAGLBSA-N
MW247.25 g/mol
LogP2.08
Rot. Bonds4

About (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid

(3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid (PubChem CID 78953838) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid
PubChem CID78953838
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid
SMILESCC(=O)N[C@H](CC(=O)O)c1cc2ccccc2o1
InChIInChI=1S/C13H13NO4/c1-8(15)14-10(7-13(16)17)12-6-9-4-2-3-5-11(9)18-12/h2-6,10H,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyIHXHSOVLODAELC-SNVBAGLBSA-N
XLogP2.08
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-acetamido-3-(1-benzofuran-2-yl)propanoic acid
CID 63897695
3-amino-4-[1-(1-benzofuran-2-yl)ethylamino]-4-oxobutanoic acid
CID 64894336
1-(1-benzofuran-2-yl)-N,3-dimethylbut-3-en-1-amine
CID 79185588
3-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154782457
3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
CID 55049773
3-amino-N-[1-(1-benzofuran-2-yl)ethyl]butanamide
CID 60836169
(3S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-3-(carbamoylamino)-3-phenylpropanamide
CID 26132466
1-(1-benzofuran-2-yl)-N-methyl-2-phenylethanamine
CID 61064024
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
tert-butyl N-[(1S)-1-(1-benzofuran-2-yl)-3-methylbutyl]carbamate
CID 16663835
3-(benzenesulfonyl)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]propanamide
CID 9366803
2-(benzhydrylamino)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 8596608

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid?
The IUPAC name of (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid (CID 78953838) is (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid.
What is the SMILES notation for (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid?
The canonical SMILES for (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid is CC(=O)N[C@H](CC(=O)O)c1cc2ccccc2o1.
What is the InChIKey of (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid?
The InChIKey is IHXHSOVLODAELC-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8(15)14-10(7-13(16)17)12-6-9-4-2-3-5-11(9)18-12/h2-6,10H,7H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid?
(3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-3-(1-benzofuran-2-yl)propanoic acid is sourced from PubChem (CID 78953838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).