(2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid

C13H16N2O3 — CID 58171340

IUPAC(2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid
SMILESN[C@@H](C[C@@]12CCO[C@@H]1Nc1ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O3/c14-9(11(16)17)7-13-5-6-18-12(13)15-10-4-2-1-3-8(10)13/h1-4,9,12,15H,5-7,14H2,(H,16,17)/t9-,12-,13+/m0/s1
InChIKeyQBLWBZOCHDOHCD-TVYUQYBPSA-N
MW248.28 g/mol
LogP0.90
Rot. Bonds3

About (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid

(2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid (PubChem CID 58171340) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid
PubChem CID58171340
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid
SMILESN[C@@H](C[C@@]12CCO[C@@H]1Nc1ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O3/c14-9(11(16)17)7-13-5-6-18-12(13)15-10-4-2-1-3-8(10)13/h1-4,9,12,15H,5-7,14H2,(H,16,17)/t9-,12-,13+/m0/s1
InChIKeyQBLWBZOCHDOHCD-TVYUQYBPSA-N
XLogP0.90
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid?
The IUPAC name of (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid (CID 58171340) is (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid.
What is the SMILES notation for (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid?
The canonical SMILES for (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid is N[C@@H](C[C@@]12CCO[C@@H]1Nc1ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid?
The InChIKey is QBLWBZOCHDOHCD-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-9(11(16)17)7-13-5-6-18-12(13)15-10-4-2-1-3-8(10)13/h1-4,9,12,15H,5-7,14H2,(H,16,17)/t9-,12-,13+/m0/s1.
What are the key properties of (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid?
(2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3aS,8bS)-1,2,3a,4-tetrahydrofuro[2,3-b]indol-8b-yl]-2-aminopropanoic acid is sourced from PubChem (CID 58171340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).