methyl 3-amino-3-(benzenesulfonyl)propanoate

C10H13NO4S — CID 174645699

IUPACmethyl 3-amino-3-(benzenesulfonyl)propanoate
SMILESCOC(=O)CC(N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)7-9(11)16(13,14)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3
InChIKeyLCAAEJVAPUZVRS-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.31
Rot. Bonds4

About methyl 3-amino-3-(benzenesulfonyl)propanoate

methyl 3-amino-3-(benzenesulfonyl)propanoate (PubChem CID 174645699) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is methyl 3-amino-3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(benzenesulfonyl)propanoate
PubChem CID174645699
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Namemethyl 3-amino-3-(benzenesulfonyl)propanoate
SMILESCOC(=O)CC(N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C10H13NO4S/c1-15-10(12)7-9(11)16(13,14)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3
InChIKeyLCAAEJVAPUZVRS-UHFFFAOYSA-N
XLogP0.31
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
CID 164520990
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 3-(benzenesulfonamido)-3-hydroxypropanoate
CID 67140926
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-(2-fluorophenyl)sulfonylbutanoate
CID 43536491
methyl 3-amino-4-(methylamino)-5-oxo-5-phenylpentanoate
CID 57140075
3-amino-3-(4-bromophenyl)sulfonylpropanoic acid
CID 117037426
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
methyl 6-(benzenesulfonyl)-9-oxodecanoate
CID 11121367

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(benzenesulfonyl)propanoate?
The IUPAC name of methyl 3-amino-3-(benzenesulfonyl)propanoate (CID 174645699) is methyl 3-amino-3-(benzenesulfonyl)propanoate.
What is the SMILES notation for methyl 3-amino-3-(benzenesulfonyl)propanoate?
The canonical SMILES for methyl 3-amino-3-(benzenesulfonyl)propanoate is COC(=O)CC(N)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-amino-3-(benzenesulfonyl)propanoate?
The InChIKey is LCAAEJVAPUZVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-15-10(12)7-9(11)16(13,14)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3.
What are the key properties of methyl 3-amino-3-(benzenesulfonyl)propanoate?
methyl 3-amino-3-(benzenesulfonyl)propanoate has a molecular weight of 243.28 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(benzenesulfonyl)propanoate is sourced from PubChem (CID 174645699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).