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

C12H16N2O3 — CID 79023389

IUPAC(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
SMILESCC[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O3/c1-2-9(13)12(15)14-6-8-4-3-5-10-11(8)17-7-16-10/h3-5,9H,2,6-7,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOJPTZYXLEFKXNP-VIFPVBQESA-N
MW236.27 g/mol
LogP0.77
Rot. Bonds4

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

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide (PubChem CID 79023389) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
PubChem CID79023389
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
SMILESCC[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C12H16N2O3/c1-2-9(13)12(15)14-6-8-4-3-5-10-11(8)17-7-16-10/h3-5,9H,2,6-7,13H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyOJPTZYXLEFKXNP-VIFPVBQESA-N
XLogP0.77
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-methylpentanamide
CID 61211349
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
CID 61211160
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-2-(butan-2-ylamino)acetamide
CID 61212289
2-amino-N-(1,3-benzodioxol-4-ylmethyl)acetamide;hydrochloride
CID 119298911
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide?
The IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide (CID 79023389) is (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide?
The canonical SMILES for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide is CC[C@H](N)C(=O)NCc1cccc2c1OCO2.
What is the InChIKey of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide?
The InChIKey is OJPTZYXLEFKXNP-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16N2O3/c1-2-9(13)12(15)14-6-8-4-3-5-10-11(8)17-7-16-10/h3-5,9H,2,6-7,13H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide?
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide has a molecular weight of 236.27 g/mol, XLogP of 0.77, 4 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)butanamide is sourced from PubChem (CID 79023389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).