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

C14H20N2O3 — CID 61211349

IUPAC(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C14H20N2O3/c1-9(2)6-11(15)14(17)16-7-10-4-3-5-12-13(10)19-8-18-12/h3-5,9,11H,6-8,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyXMORUACUOAGWRD-NSHDSACASA-N
MW264.32 g/mol
LogP1.40
Rot. Bonds5

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

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide (PubChem CID 61211349) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
PubChem CID61211349
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NCc1cccc2c1OCO2
InChIInChI=1S/C14H20N2O3/c1-9(2)6-11(15)14(17)16-7-10-4-3-5-12-13(10)19-8-18-12/h3-5,9,11H,6-8,15H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyXMORUACUOAGWRD-NSHDSACASA-N
XLogP1.40
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)butanamide
CID 79023389
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)propanamide
CID 61211159
(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
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2-(methylamino)propanamide
CID 62638983
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-4-methyl-N-(naphthalen-1-ylmethyl)pentanamide
CID 62368287
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)-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide (CID 61211349) is (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NCc1cccc2c1OCO2.
What is the InChIKey of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide?
The InChIKey is XMORUACUOAGWRD-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)6-11(15)14(17)16-7-10-4-3-5-12-13(10)19-8-18-12/h3-5,9,11H,6-8,15H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide?
(2S)-2-amino-N-(1,3-benzodioxol-4-ylmethyl)-4-methylpentanamide has a molecular weight of 264.32 g/mol, XLogP of 1.40, 5 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)-4-methylpentanamide is sourced from PubChem (CID 61211349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).