(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid

C16H20O5S2 — CID 10338351

IUPAC(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20O5S2/c1-11(8-23-12(2)17)16(20)21-14(15(18)19)10-22-9-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyRPXPQVACVINYOA-RISCZKNCSA-N
MW356.47 g/mol
LogP2.83
Rot. Bonds9

About (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid

(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid (PubChem CID 10338351) has the molecular formula C16H20O5S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid
PubChem CID10338351
Molecular FormulaC16H20O5S2
Molecular Weight356.47 g/mol
Exact Mass356.08
IUPAC Name(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid
SMILESCC(=O)SC[C@@H](C)C(=O)O[C@@H](CSCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20O5S2/c1-11(8-23-12(2)17)16(20)21-14(15(18)19)10-22-9-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,19)/t11-,14+/m1/s1
InChIKeyRPXPQVACVINYOA-RISCZKNCSA-N
XLogP2.83
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic 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

benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
3-benzylsulfanyl-2-methoxypropanoic acid
CID 19767847
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
(2S)-2-[[(2R)-3-benzylsulfanyl-1-ethoxy-1-oxopropan-2-yl]amino]propanoic acid
CID 70386467
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
acetic acid;benzylsulfanylmethylbenzene;guanidine
CID 174558174
methyl (2R)-2-[[(2R)-2-(acetylsulfanylmethyl)-3-phenylpropanoyl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 10254365
S-phenyl (2R)-3-acetylsulfanyl-2-methylpropanethioate
CID 71407903
ethyl (2R)-3-benzylsulfanyl-2-(methylamino)propanoate;hydrobromide
CID 86747285
(2R)-3-benzylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2724757
tert-butyl (2R,3R)-2-(benzylsulfanylmethyl)-3-hydroxybutanoate
CID 102379046
S-[(2R)-3-[[(2S)-1-amino-3-[(4-methylphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl] ethanethioate
CID 14390711

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid (CID 10338351) is (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid is CC(=O)SC[C@@H](C)C(=O)O[C@@H](CSCc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid?
The InChIKey is RPXPQVACVINYOA-RISCZKNCSA-N. The full InChI is InChI=1S/C16H20O5S2/c1-11(8-23-12(2)17)16(20)21-14(15(18)19)10-22-9-13-6-4-3-5-7-13/h3-7,11,14H,8-10H2,1-2H3,(H,18,19)/t11-,14+/m1/s1.
What are the key properties of (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid?
(2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid has a molecular weight of 356.47 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]oxy-3-benzylsulfanylpropanoic acid is sourced from PubChem (CID 10338351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).