(2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

C11H17NO9S — CID 54741366

IUPAC(2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCC(=O)N[C@@H](CS)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H9NO3S/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-3(7)6-4(2-10)5(8)9/h2,5,7-10H,1H2;4,10H,2H2,1H3,(H,6,7)(H,8,9)/t2-,5+;4-/m00/s1
InChIKeyXOIMTANJUHRWGD-LGASVIGRSA-N
MW339.32 g/mol
LogP-1.90
Rot. Bonds5

About (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

(2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 54741366) has the molecular formula C11H17NO9S and a molecular weight of 339.32 g/mol. Its IUPAC name is (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID54741366
Molecular FormulaC11H17NO9S
Molecular Weight339.32 g/mol
Exact Mass339.06
IUPAC Name(2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCC(=O)N[C@@H](CS)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H9NO3S/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-3(7)6-4(2-10)5(8)9/h2,5,7-10H,1H2;4,10H,2H2,1H3,(H,6,7)(H,8,9)/t2-,5+;4-/m00/s1
InChIKeyXOIMTANJUHRWGD-LGASVIGRSA-N
XLogP-1.90
TPSA173.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 5-1.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 54741366) is (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is CC(=O)N[C@@H](CS)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is XOIMTANJUHRWGD-LGASVIGRSA-N. The full InChI is InChI=1S/C6H8O6.C5H9NO3S/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-3(7)6-4(2-10)5(8)9/h2,5,7-10H,1H2;4,10H,2H2,1H3,(H,6,7)(H,8,9)/t2-,5+;4-/m00/s1.
What are the key properties of (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
(2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 339.32 g/mol, XLogP of -1.90, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-sulfanylpropanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 54741366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).