2-(dimethylamino)propanoic acid;ethanesulfonic acid

C7H17NO5S — CID 90221086

IUPAC2-(dimethylamino)propanoic acid;ethanesulfonic acid
SMILESCC(C(=O)O)N(C)C.CCS(=O)(=O)O
InChIInChI=1S/C5H11NO2.C2H6O3S/c1-4(5(7)8)6(2)3;1-2-6(3,4)5/h4H,1-3H3,(H,7,8);2H2,1H3,(H,3,4,5)
InChIKeyCZNZMKUGVBZTNR-UHFFFAOYSA-N
MW227.28 g/mol
LogP-0.08
Rot. Bonds3

About 2-(dimethylamino)propanoic acid;ethanesulfonic acid

2-(dimethylamino)propanoic acid;ethanesulfonic acid (PubChem CID 90221086) has the molecular formula C7H17NO5S and a molecular weight of 227.28 g/mol. Its IUPAC name is 2-(dimethylamino)propanoic acid;ethanesulfonic acid.

Molecular Properties

Compound Name2-(dimethylamino)propanoic acid;ethanesulfonic acid
PubChem CID90221086
Molecular FormulaC7H17NO5S
Molecular Weight227.28 g/mol
Exact Mass227.08
IUPAC Name2-(dimethylamino)propanoic acid;ethanesulfonic acid
SMILESCC(C(=O)O)N(C)C.CCS(=O)(=O)O
InChIInChI=1S/C5H11NO2.C2H6O3S/c1-4(5(7)8)6(2)3;1-2-6(3,4)5/h4H,1-3H3,(H,7,8);2H2,1H3,(H,3,4,5)
InChIKeyCZNZMKUGVBZTNR-UHFFFAOYSA-N
XLogP-0.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(dimethylamino)propanoic acid;hydrochloride
CID 71350321
2-(dimethylamino)propanoic acid;3-(ethylamino)propane-1-sulfonic acid
CID 174659054
acetic acid;2-(dimethylamino)propanoic acid;guanidine
CID 159632012
2-(dimethylamino)propanoic acid;1-hydroxysulfanylpropane
CID 174640798
2-(dimethylamino)propanoic acid;N-methylmethanamine;2-methylpropanoic acid;hydrochloride
CID 174787599
2-(dimethylamino)propanoic acid;methyl-bis(prop-2-enyl)-(3-sulfopropyl)azanium
CID 174486124
2-(dimethylamino)icosanoic acid;2-(dimethylamino)propanoic acid
CID 174688872
2-(dimethylamino)propanoic acid;2-(trimethylazaniumyl)acetate
CID 166644612
(2S)-2-(diethylamino)propanoic acid
CID 18664197
ethanesulfonic acid;hexahydrofluoride
CID 174503180
2-(dimethylamino)propanoic acid;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(3-sulfopropyl)azanium
CID 158248608
cobalt;ethanesulfonic acid
CID 162463828

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanoic acid;ethanesulfonic acid?
The IUPAC name of 2-(dimethylamino)propanoic acid;ethanesulfonic acid (CID 90221086) is 2-(dimethylamino)propanoic acid;ethanesulfonic acid.
What is the SMILES notation for 2-(dimethylamino)propanoic acid;ethanesulfonic acid?
The canonical SMILES for 2-(dimethylamino)propanoic acid;ethanesulfonic acid is CC(C(=O)O)N(C)C.CCS(=O)(=O)O.
What is the InChIKey of 2-(dimethylamino)propanoic acid;ethanesulfonic acid?
The InChIKey is CZNZMKUGVBZTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C2H6O3S/c1-4(5(7)8)6(2)3;1-2-6(3,4)5/h4H,1-3H3,(H,7,8);2H2,1H3,(H,3,4,5).
What are the key properties of 2-(dimethylamino)propanoic acid;ethanesulfonic acid?
2-(dimethylamino)propanoic acid;ethanesulfonic acid has a molecular weight of 227.28 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanoic acid;ethanesulfonic acid is sourced from PubChem (CID 90221086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).