(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide

C17H16N2O6S — CID 6724715

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
SMILESO=C(N[C@@H](CO)C(=O)NCc1ccc2c(c1)OCO2)C(=O)c1cccs1
InChIInChI=1S/C17H16N2O6S/c20-8-11(19-17(23)15(21)14-2-1-5-26-14)16(22)18-7-10-3-4-12-13(6-10)25-9-24-12/h1-6,11,20H,7-9H2,(H,18,22)(H,19,23)/t11-/m0/s1
InChIKeyPLRYYJGDSUCESC-NSHDSACASA-N
MW376.39 g/mol
LogP0.45
Rot. Bonds7

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide (PubChem CID 6724715) has the molecular formula C17H16N2O6S and a molecular weight of 376.39 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
PubChem CID6724715
Molecular FormulaC17H16N2O6S
Molecular Weight376.39 g/mol
Exact Mass376.07
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
SMILESO=C(N[C@@H](CO)C(=O)NCc1ccc2c(c1)OCO2)C(=O)c1cccs1
InChIInChI=1S/C17H16N2O6S/c20-8-11(19-17(23)15(21)14-2-1-5-26-14)16(22)18-7-10-3-4-12-13(6-10)25-9-24-12/h1-6,11,20H,7-9H2,(H,18,22)(H,19,23)/t11-/m0/s1
InChIKeyPLRYYJGDSUCESC-NSHDSACASA-N
XLogP0.45
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-(2-phenylpropanoylamino)propanamide
CID 4156085
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
CID 4258209
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
CID 6723918
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylpropanamide
CID 9112024
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
N-(1,3-benzodioxol-5-ylmethyl)-3-thiophen-2-ylsulfonylpropanamide
CID 22422237
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 97106574

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide (CID 6724715) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide is O=C(N[C@@H](CO)C(=O)NCc1ccc2c(c1)OCO2)C(=O)c1cccs1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
The InChIKey is PLRYYJGDSUCESC-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O6S/c20-8-11(19-17(23)15(21)14-2-1-5-26-14)16(22)18-7-10-3-4-12-13(6-10)25-9-24-12/h1-6,11,20H,7-9H2,(H,18,22)(H,19,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide has a molecular weight of 376.39 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide is sourced from PubChem (CID 6724715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).