(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide

C10H12N2O3 — CID 22690584

IUPAC(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
SMILESC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12N2O3/c1-6(11)10(13)12-7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5,11H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyIBPBHJCVXUJDFI-LURJTMIESA-N
MW208.22 g/mol
LogP0.70
Rot. Bonds2

About (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide

(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide (PubChem CID 22690584) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
PubChem CID22690584
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide
SMILESC[C@H](N)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C10H12N2O3/c1-6(11)10(13)12-7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5,11H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeyIBPBHJCVXUJDFI-LURJTMIESA-N
XLogP0.70
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-2-amino-N-(1,3-benzodioxol-5-yl)-3-methylsulfanylpropanamide
CID 139602945
N-(1,3-benzodioxol-5-yl)-4-(2-methylpropanoylamino)benzamide
CID 970946
2-amino-N-(1,3-benzodioxol-5-yl)-3-cyclopropylpropanamide
CID 112735210
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-ethylanilino)propanamide
CID 7509615
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
N-(1,3-benzodioxol-5-yl)-3-(2-methylpropanoylamino)benzamide
CID 649011
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
CID 2373139
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide?
The IUPAC name of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide (CID 22690584) is (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide?
The canonical SMILES for (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide is C[C@H](N)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide?
The InChIKey is IBPBHJCVXUJDFI-LURJTMIESA-N. The full InChI is InChI=1S/C10H12N2O3/c1-6(11)10(13)12-7-2-3-8-9(4-7)15-5-14-8/h2-4,6H,5,11H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide?
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)propanamide has a molecular weight of 208.22 g/mol, XLogP of 0.70, 2 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-5-yl)propanamide is sourced from PubChem (CID 22690584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).