(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

C10H13NO6S — CID 12904773

IUPAC(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(=O)O
InChIInChI=1S/C10H13NO6S/c1-5(4-18-6(2)12)8(13)11-7(9(14)15)3-17-10(11)16/h5,7H,3-4H2,1-2H3,(H,14,15)/t5-,7+/m1/s1
InChIKeyCETRXDUANBQARL-VDTYLAMSSA-N
MW275.28 g/mol
LogP0.33
Rot. Bonds4

About (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 12904773) has the molecular formula C10H13NO6S and a molecular weight of 275.28 g/mol. Its IUPAC name is (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID12904773
Molecular FormulaC10H13NO6S
Molecular Weight275.28 g/mol
Exact Mass275.05
IUPAC Name(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(=O)O
InChIInChI=1S/C10H13NO6S/c1-5(4-18-6(2)12)8(13)11-7(9(14)15)3-17-10(11)16/h5,7H,3-4H2,1-2H3,(H,14,15)/t5-,7+/m1/s1
InChIKeyCETRXDUANBQARL-VDTYLAMSSA-N
XLogP0.33
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 12904773) is (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(=O)O.
What is the InChIKey of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is CETRXDUANBQARL-VDTYLAMSSA-N. The full InChI is InChI=1S/C10H13NO6S/c1-5(4-18-6(2)12)8(13)11-7(9(14)15)3-17-10(11)16/h5,7H,3-4H2,1-2H3,(H,14,15)/t5-,7+/m1/s1.
What are the key properties of (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
(4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 275.28 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 12904773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).