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

C13H18N2O3S — CID 61211160

IUPAC(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C13H18N2O3S/c1-19-6-5-10(14)13(16)15-7-9-3-2-4-11-12(9)18-8-17-11/h2-4,10H,5-8,14H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOVIAZCDKVHSRNU-JTQLQIEISA-N
MW282.37 g/mol
LogP1.11
Rot. Bonds6

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

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide (PubChem CID 61211160) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
PubChem CID61211160
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C13H18N2O3S/c1-19-6-5-10(14)13(16)15-7-9-3-2-4-11-12(9)18-8-17-11/h2-4,10H,5-8,14H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyOVIAZCDKVHSRNU-JTQLQIEISA-N
XLogP1.11
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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)butanamide
CID 79023389
(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
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
2-amino-3-(1,3-benzodioxol-4-ylmethylamino)propanoic acid
CID 103243083
(2S)-2-amino-4-methylsulfanyl-N-(thiophen-2-ylmethyl)butanamide
CID 22690032
propyl N-(1,3-benzodioxol-4-ylmethyl)carbamate
CID 112738825
N-(1,3-benzodioxol-4-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 61211918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide (CID 61211160) is (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1cccc2c1OCO2.
What is the InChIKey of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide?
The InChIKey is OVIAZCDKVHSRNU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-19-6-5-10(14)13(16)15-7-9-3-2-4-11-12(9)18-8-17-11/h2-4,10H,5-8,14H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide?
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide has a molecular weight of 282.37 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 61211160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).