(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide

C11H14N2O3 — CID 61211159

IUPAC(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
SMILESC[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C11H14N2O3/c1-7(12)11(14)13-5-8-3-2-4-9-10(8)16-6-15-9/h2-4,7H,5-6,12H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyYMLRUKVDKQOBBC-ZETCQYMHSA-N
MW222.24 g/mol
LogP0.38
Rot. Bonds3

About (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide (PubChem CID 61211159) 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-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
PubChem CID61211159
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
SMILESC[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C11H14N2O3/c1-7(12)11(14)13-5-8-3-2-4-9-10(8)16-6-15-9/h2-4,7H,5-6,12H2,1H3,(H,13,14)/t7-/m0/s1
InChIKeyYMLRUKVDKQOBBC-ZETCQYMHSA-N
XLogP0.38
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 ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
CID 61211349
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
(2R)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)pentanamide
CID 103795712
2-amino-N-(1,3-benzodioxol-4-ylmethyl)hexanamide
CID 61212479
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
CID 61211160
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide (CID 61211159) is (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide is C[C@H](N)C(=O)NCc1cccc2c1OCO2.
What is the InChIKey of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide?
The InChIKey is YMLRUKVDKQOBBC-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7(12)11(14)13-5-8-3-2-4-9-10(8)16-6-15-9/h2-4,7H,5-6,12H2,1H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide?
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide has a molecular weight of 222.24 g/mol, XLogP of 0.38, 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-4-ylmethyl)propanamide is sourced from PubChem (CID 61211159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).