(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid

C8H15NO5S2 — CID 107774368

IUPAC(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO5S2/c1-6(10)9-7(8(11)12)5-15-3-4-16(2,13)14/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKeyYYPYNZUKUYAWCE-ZETCQYMHSA-N
MW269.34 g/mol
LogP-0.65
Rot. Bonds7

About (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid (PubChem CID 107774368) has the molecular formula C8H15NO5S2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
PubChem CID107774368
Molecular FormulaC8H15NO5S2
Molecular Weight269.34 g/mol
Exact Mass269.04
IUPAC Name(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C8H15NO5S2/c1-6(10)9-7(8(11)12)5-15-3-4-16(2,13)14/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m0/s1
InChIKeyYYPYNZUKUYAWCE-ZETCQYMHSA-N
XLogP-0.65
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid 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

(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfanyl)propanoic acid
CID 107774310
(2S)-2-acetamido-3-propylsulfanylpropanoic acid
CID 71312782
(2R)-2-acetamido-3-butylsulfanylpropanoic acid
CID 12018986
(2R)-2-acetamido-3-[2-(dimethylamino)ethylsulfanyl]propanoic acid
CID 107774722
4-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-oxobutanoic acid
CID 20849151
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
(2R)-2-acetamido-3-pent-3-ynylsulfanylpropanoic acid
CID 107774782
2-acetamido-3-(2-propoxyethylsulfanyl)propanoic acid
CID 106453126
(2S)-2-acetamido-3-[[(2S)-2-acetamido-2-carboxyethyl]disulfanyl]propanoic acid
CID 11461484
(2S)-2-acetamido-3-[(2S)-2-hydroxypropyl]sulfanylpropanoic acid
CID 40642510

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid (CID 107774368) is (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCCS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid?
The InChIKey is YYPYNZUKUYAWCE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO5S2/c1-6(10)9-7(8(11)12)5-15-3-4-16(2,13)14/h7H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t7-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid has a molecular weight of 269.34 g/mol, XLogP of -0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid is sourced from PubChem (CID 107774368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).