(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide

C11H14N2O3 — CID 79025249

IUPAC(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3/c1-2-8(12)11(14)13-7-3-4-9-10(5-7)16-6-15-9/h3-5,8H,2,6,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyAEBDKHSOZQSACB-QMMMGPOBSA-N
MW222.24 g/mol
LogP1.09
Rot. Bonds3

About (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide

(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide (PubChem CID 79025249) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
PubChem CID79025249
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
SMILESCC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3/c1-2-8(12)11(14)13-7-3-4-9-10(5-7)16-6-15-9/h3-5,8H,2,6,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyAEBDKHSOZQSACB-QMMMGPOBSA-N
XLogP1.09
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
2-amino-N-(1,3-benzodioxol-5-yl)-3-cyclopropylpropanamide
CID 112735210
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
CID 2373139
N-(1,3-benzodioxol-5-yl)-2-phenylsulfanylbutanamide
CID 23886320
2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylbutanamide
CID 43101935
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
(2R,3R)-N-(1,3-benzodioxol-5-yl)-3-methyl-2-phenylpentanamide
CID 8700986

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide?
The IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide (CID 79025249) is (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide is CC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide?
The InChIKey is AEBDKHSOZQSACB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-8(12)11(14)13-7-3-4-9-10(5-7)16-6-15-9/h3-5,8H,2,6,12H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide?
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide has a molecular weight of 222.24 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide is sourced from PubChem (CID 79025249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).