3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid

C11H15NO5S — CID 21395618

IUPAC3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
SMILESCOC(=O)C(CNCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H15NO5S/c1-17-11(13)10(18(14,15)16)8-12-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,14,15,16)
InChIKeyVXRASBLRJFHEGP-UHFFFAOYSA-N
MW273.31 g/mol
LogP0.21
Rot. Bonds6

About 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid

3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid (PubChem CID 21395618) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
PubChem CID21395618
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
SMILESCOC(=O)C(CNCc1ccccc1)S(=O)(=O)O
InChIInChI=1S/C11H15NO5S/c1-17-11(13)10(18(14,15)16)8-12-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,14,15,16)
InChIKeyVXRASBLRJFHEGP-UHFFFAOYSA-N
XLogP0.21
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.21
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 (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
methyl (2S,3S)-2-[(benzylamino)methyl]-3-hydroxy-3-phenylpropanoate
CID 10086111
3-(6-phenylhexylamino)-2-sulfopropanoic acid
CID 88762885
ethyl (2S)-3-(benzylamino)-2-methylsulfanylpropanoate
CID 125496564
dimethyl 4-[(benzylamino)methyl]-2,2-dimethylpentanedioate
CID 59469278
dimethyl 2-(benzylamino)propanedioate
CID 562185
methyl 2-[(benzylamino)methyl]-3-(N-benzylanilino)propanoate
CID 67135892
methyl 2-[(benzylamino)methyl]-3-thiophen-2-ylpropanoate
CID 102459242
methyl 3-(benzylamino)-2-(2-hydroxythiophen-3-yl)propanoate
CID 67438895
methyl 2-[(benzylamino)methyl]-3-(furan-2-yl)propanoate
CID 102459243
2-[(benzylamino)methyl]butanamide
CID 71433052
ethyl 4-(benzylamino)-3-methylbutanoate
CID 174566345

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The IUPAC name of 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid (CID 21395618) is 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid.
What is the SMILES notation for 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The canonical SMILES for 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid is COC(=O)C(CNCc1ccccc1)S(=O)(=O)O.
What is the InChIKey of 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
The InChIKey is VXRASBLRJFHEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S/c1-17-11(13)10(18(14,15)16)8-12-7-9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,14,15,16).
What are the key properties of 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid?
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid has a molecular weight of 273.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid is sourced from PubChem (CID 21395618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).