methylsulfonyl (2S)-2-aminopropanoate

C4H9NO4S — CID 87783784

IUPACmethylsulfonyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OS(C)(=O)=O
InChIInChI=1S/C4H9NO4S/c1-3(5)4(6)9-10(2,7)8/h3H,5H2,1-2H3/t3-/m0/s1
InChIKeyRNWKROGMIRKMPQ-VKHMYHEASA-N
MW167.19 g/mol
LogP-1.16
Rot. Bonds2

About methylsulfonyl (2S)-2-aminopropanoate

methylsulfonyl (2S)-2-aminopropanoate (PubChem CID 87783784) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is methylsulfonyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Namemethylsulfonyl (2S)-2-aminopropanoate
PubChem CID87783784
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Namemethylsulfonyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OS(C)(=O)=O
InChIInChI=1S/C4H9NO4S/c1-3(5)4(6)9-10(2,7)8/h3H,5H2,1-2H3/t3-/m0/s1
InChIKeyRNWKROGMIRKMPQ-VKHMYHEASA-N
XLogP-1.16
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

L-cysteate(1-)
CID 7140381
2-Methanesulfonamidopropanoic acid
CID 13443844
2-Ethanesulfonamidopropanoic acid
CID 16228507
N-(Methylsulfonyl)-L-alanine
CID 7446978
(R)-2-Amino-2-carboxyethylmethanethiosulfonate
CID 40418801
2-(Butane-1-sulfonamido)propanoic acid
CID 4961700
2-(Propane-1-sulfonamido)propanoic acid
CID 16226752
(2S)-2-azaniumyl-4-sulfonatobutanoate
CID 7020882
Homocysteate
CID 44123406
Cysteate acetate
CID 129849305
l-Cysteinium methanesulfonate
CID 153639053
(s)-Methyl cysteine sulfoxide
CID 176420219

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl (2S)-2-aminopropanoate?
The IUPAC name of methylsulfonyl (2S)-2-aminopropanoate (CID 87783784) is methylsulfonyl (2S)-2-aminopropanoate.
What is the SMILES notation for methylsulfonyl (2S)-2-aminopropanoate?
The canonical SMILES for methylsulfonyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OS(C)(=O)=O.
What is the InChIKey of methylsulfonyl (2S)-2-aminopropanoate?
The InChIKey is RNWKROGMIRKMPQ-VKHMYHEASA-N. The full InChI is InChI=1S/C4H9NO4S/c1-3(5)4(6)9-10(2,7)8/h3H,5H2,1-2H3/t3-/m0/s1.
What are the key properties of methylsulfonyl (2S)-2-aminopropanoate?
methylsulfonyl (2S)-2-aminopropanoate has a molecular weight of 167.19 g/mol, XLogP of -1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl (2S)-2-aminopropanoate is sourced from PubChem (CID 87783784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).