methyl (2S)-2-amino-3-methylsulfonyloxypropanoate

C5H11NO5S — CID 102333044

IUPACmethyl (2S)-2-amino-3-methylsulfonyloxypropanoate
SMILESCOC(=O)[C@@H](N)COS(C)(=O)=O
InChIInChI=1S/C5H11NO5S/c1-10-5(7)4(6)3-11-12(2,8)9/h4H,3,6H2,1-2H3/t4-/m0/s1
InChIKeyOJQUZEQKCARYJW-BYPYZUCNSA-N
MW197.21 g/mol
LogP-1.54
Rot. Bonds4

About methyl (2S)-2-amino-3-methylsulfonyloxypropanoate

methyl (2S)-2-amino-3-methylsulfonyloxypropanoate (PubChem CID 102333044) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-methylsulfonyloxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-methylsulfonyloxypropanoate
PubChem CID102333044
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Namemethyl (2S)-2-amino-3-methylsulfonyloxypropanoate
SMILESCOC(=O)[C@@H](N)COS(C)(=O)=O
InChIInChI=1S/C5H11NO5S/c1-10-5(7)4(6)3-11-12(2,8)9/h4H,3,6H2,1-2H3/t4-/m0/s1
InChIKeyOJQUZEQKCARYJW-BYPYZUCNSA-N
XLogP-1.54
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-1.54
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

N-[(3S)-2-oxooxetan-3-yl]methanesulfonamide
CID 492069
methylsulfonyl (2S)-2-aminopropanoate
CID 87783784
O-acetylserine thiol
CID 129844383
2-(Difluoromethylsulfonylamino)-3-methoxypropanoic acid
CID 81077508
3-Hydroxy-2-methanesulfonamidopropanoic acid
CID 414659
ethyl (2S)-2-aminopropanoate;methanesulfonic acid
CID 10420755
Methyl 2-methanesulfonamidopropanoate
CID 13443881
(2R)-3-hydroxy-2-(methanesulfonamido)propanoic acid
CID 36690406
(2S)-3-hydroxy-2-methanesulfonamidopropanoic acid
CID 40618715
2-Amino-3-methoxy-3-oxopropane-1-sulfonate
CID 58300503
methyl (2S)-2-(methanesulfonamido)butanoate
CID 58935385
Ethyl 2-aminopropanoate;methanesulfonic acid
CID 85138685

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-methylsulfonyloxypropanoate?
The IUPAC name of methyl (2S)-2-amino-3-methylsulfonyloxypropanoate (CID 102333044) is methyl (2S)-2-amino-3-methylsulfonyloxypropanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-methylsulfonyloxypropanoate?
The canonical SMILES for methyl (2S)-2-amino-3-methylsulfonyloxypropanoate is COC(=O)[C@@H](N)COS(C)(=O)=O.
What is the InChIKey of methyl (2S)-2-amino-3-methylsulfonyloxypropanoate?
The InChIKey is OJQUZEQKCARYJW-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-10-5(7)4(6)3-11-12(2,8)9/h4H,3,6H2,1-2H3/t4-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-methylsulfonyloxypropanoate?
methyl (2S)-2-amino-3-methylsulfonyloxypropanoate has a molecular weight of 197.21 g/mol, XLogP of -1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-methylsulfonyloxypropanoate is sourced from PubChem (CID 102333044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).