ethyl 2-aminopropanoate;methanesulfonic acid

C6H15NO5S — CID 85138685

IUPACethyl 2-aminopropanoate;methanesulfonic acid
SMILESCCOC(=O)C(C)N.CS(=O)(=O)O
InChIInChI=1S/C5H11NO2.CH4O3S/c1-3-8-5(7)4(2)6;1-5(2,3)4/h4H,3,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMWAOCKFOIDRQAB-UHFFFAOYSA-N
MW213.25 g/mol
LogP-0.60
Rot. Bonds2

About ethyl 2-aminopropanoate;methanesulfonic acid

ethyl 2-aminopropanoate;methanesulfonic acid (PubChem CID 85138685) has the molecular formula C6H15NO5S and a molecular weight of 213.25 g/mol. Its IUPAC name is ethyl 2-aminopropanoate;methanesulfonic acid.

Molecular Properties

Compound Nameethyl 2-aminopropanoate;methanesulfonic acid
PubChem CID85138685
Molecular FormulaC6H15NO5S
Molecular Weight213.25 g/mol
Exact Mass213.07
IUPAC Nameethyl 2-aminopropanoate;methanesulfonic acid
SMILESCCOC(=O)C(C)N.CS(=O)(=O)O
InChIInChI=1S/C5H11NO2.CH4O3S/c1-3-8-5(7)4(2)6;1-5(2,3)4/h4H,3,6H2,1-2H3;1H3,(H,2,3,4)
InChIKeyMWAOCKFOIDRQAB-UHFFFAOYSA-N
XLogP-0.60
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.25
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Methyl l-cysteate
CID 53661213
Ethyl l-cysteate
CID 66518187
methylsulfonyl (2S)-2-aminopropanoate
CID 87783784
i-Butyl l-cysteate
CID 129710714
i-Propyl l-cysteate
CID 91974074
n-Propyl l-cysteate
CID 91974075
n-Butyl l-cysteate
CID 92033546
Ethyl 2-(difluoromethylsulfonylamino)propanoate
CID 61501919
Homocysteic acid, butyl ester
CID 6426990
2-Amino-3-methoxy-3-oxopropane-1-sulfonic acid
CID 334119
ethyl (2S)-2-aminopropanoate;methanesulfonic acid
CID 10420755
(2S)-2-amino-3-methoxy-3-oxopropane-1-sulfonic acid
CID 11229162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-aminopropanoate;methanesulfonic acid?
The IUPAC name of ethyl 2-aminopropanoate;methanesulfonic acid (CID 85138685) is ethyl 2-aminopropanoate;methanesulfonic acid.
What is the SMILES notation for ethyl 2-aminopropanoate;methanesulfonic acid?
The canonical SMILES for ethyl 2-aminopropanoate;methanesulfonic acid is CCOC(=O)C(C)N.CS(=O)(=O)O.
What is the InChIKey of ethyl 2-aminopropanoate;methanesulfonic acid?
The InChIKey is MWAOCKFOIDRQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.CH4O3S/c1-3-8-5(7)4(2)6;1-5(2,3)4/h4H,3,6H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of ethyl 2-aminopropanoate;methanesulfonic acid?
ethyl 2-aminopropanoate;methanesulfonic acid has a molecular weight of 213.25 g/mol, XLogP of -0.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-aminopropanoate;methanesulfonic acid is sourced from PubChem (CID 85138685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).