(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid

C13H15NO5S — CID 107774453

IUPAC(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8(15)14-10(13(16)17)6-20-5-9-2-3-11-12(4-9)19-7-18-11/h2-4,10H,5-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyMZMZJUWBKRSSHT-JTQLQIEISA-N
MW297.33 g/mol
LogP1.24
Rot. Bonds6

About (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid (PubChem CID 107774453) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
PubChem CID107774453
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C13H15NO5S/c1-8(15)14-10(13(16)17)6-20-5-9-2-3-11-12(4-9)19-7-18-11/h2-4,10H,5-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyMZMZJUWBKRSSHT-JTQLQIEISA-N
XLogP1.24
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
methyl (2R)-2-[3-(1,3-benzodioxol-5-yl)propanoylamino]-3-benzylsulfanylpropanoate
CID 71455738
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
methyl 2-acetamido-3-(1,3-benzodioxol-5-yl)propanoate
CID 10879983
(E)-2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]hex-4-enoic acid
CID 120692428
(2R)-2-acetamido-3-[(3-cyanophenyl)methylsulfanyl]propanoic acid
CID 107774427
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-methylbutanoic acid
CID 119348408
1-(1,3-benzodioxol-5-ylmethylsulfanyl)propan-2-amine
CID 66218496
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid (CID 107774453) is (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid?
The InChIKey is MZMZJUWBKRSSHT-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15NO5S/c1-8(15)14-10(13(16)17)6-20-5-9-2-3-11-12(4-9)19-7-18-11/h2-4,10H,5-7H2,1H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid has a molecular weight of 297.33 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107774453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).