(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide

C11H14N2O3S — CID 139602945

IUPAC(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
SMILESCSC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3S/c1-17-5-8(12)11(14)13-7-2-3-9-10(4-7)16-6-15-9/h2-4,8H,5-6,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyNZXGXOSISQVRPS-QMMMGPOBSA-N
MW254.31 g/mol
LogP1.04
Rot. Bonds4

About (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide

(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide (PubChem CID 139602945) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
PubChem CID139602945
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
SMILESCSC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C11H14N2O3S/c1-17-5-8(12)11(14)13-7-2-3-9-10(4-7)16-6-15-9/h2-4,8H,5-6,12H2,1H3,(H,13,14)/t8-/m0/s1
InChIKeyNZXGXOSISQVRPS-QMMMGPOBSA-N
XLogP1.04
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
CID 22690584
2-amino-N-(1,3-benzodioxol-5-yl)-3-cyclopropylpropanamide
CID 112735210
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-2-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide;hydrochloride
CID 119261511
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
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
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469
2-amino-N-(1,3-benzodioxol-5-yl)acetamide
CID 22690417
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2R)-2-hydroxy-2-phenylacetate
CID 7821639

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide?
The IUPAC name of (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide (CID 139602945) is (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide.
What is the SMILES notation for (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide?
The canonical SMILES for (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide is CSC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide?
The InChIKey is NZXGXOSISQVRPS-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-17-5-8(12)11(14)13-7-2-3-9-10(4-7)16-6-15-9/h2-4,8H,5-6,12H2,1H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide?
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide has a molecular weight of 254.31 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide is sourced from PubChem (CID 139602945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).