methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate

C8H15NO6S — CID 10848476

IUPACmethyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@H](C)OS(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-5(15-16(4,12)13)7(8(11)14-3)9-6(2)10/h5,7H,1-4H3,(H,9,10)/t5-,7-/m0/s1
InChIKeyUDERCEMLYGXYCP-FSPLSTOPSA-N
MW253.28 g/mol
LogP-0.97
Rot. Bonds5

About methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate

methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate (PubChem CID 10848476) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate
PubChem CID10848476
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Namemethyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate
SMILESCOC(=O)[C@@H](NC(C)=O)[C@H](C)OS(C)(=O)=O
InChIInChI=1S/C8H15NO6S/c1-5(15-16(4,12)13)7(8(11)14-3)9-6(2)10/h5,7H,1-4H3,(H,9,10)/t5-,7-/m0/s1
InChIKeyUDERCEMLYGXYCP-FSPLSTOPSA-N
XLogP-0.97
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methylsulfonyloxypropanoate
CID 11480830
methyl (2R,3R)-2-acetamido-3-hydroxybutanoate
CID 92981459
methyl (2S,3S)-2-acetamido-3-hydroxy-4-methylpentanoate
CID 11367693
2-acetamido-4-methoxy-3-methylsulfonyloxybutanoic acid
CID 23347659
methyl (2R)-2-acetamidopropanoate
CID 6951031
2-O-ethyl 1-O,1-O-dimethyl 2-acetamidoethane-1,1,2-tricarboxylate
CID 134999943
methyl 3,3,3-trifluoro-2-methylsulfonyloxypropanoate
CID 139604101
dimethyl (2R,3S)-2-acetamido-3-azidobutanedioate
CID 10490460
methyl (2R)-2-acetamido-3-sulfamoylpropanoate
CID 21117273
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
(2S,3S)-2-acetamido-3-methylpentanamide
CID 6950966
methyl (2R)-2-[[(2R)-2-[[(2R)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoate
CID 36688580

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate?
The IUPAC name of methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate (CID 10848476) is methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate.
What is the SMILES notation for methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate?
The canonical SMILES for methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate is COC(=O)[C@@H](NC(C)=O)[C@H](C)OS(C)(=O)=O.
What is the InChIKey of methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate?
The InChIKey is UDERCEMLYGXYCP-FSPLSTOPSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-5(15-16(4,12)13)7(8(11)14-3)9-6(2)10/h5,7H,1-4H3,(H,9,10)/t5-,7-/m0/s1.
What are the key properties of methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate?
methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate has a molecular weight of 253.28 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-acetamido-3-methylsulfonyloxybutanoate is sourced from PubChem (CID 10848476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).