3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid

C11H15NO3S — CID 6913980

IUPAC3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid
SMILESCC(CS(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C11H15NO3S/c1-9(8-16(14)15)11(13)12-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyUSWUHUHMHXEHNS-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.16
Rot. Bonds5

About 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid

3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid (PubChem CID 6913980) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid.

Molecular Properties

Compound Name3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid
PubChem CID6913980
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid
SMILESCC(CS(=O)O)C(=O)NCc1ccccc1
InChIInChI=1S/C11H15NO3S/c1-9(8-16(14)15)11(13)12-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)(H,14,15)
InChIKeyUSWUHUHMHXEHNS-UHFFFAOYSA-N
XLogP1.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-Benzylacetamide
CID 11500
2-Propyl-pentanoic acid 4-sulfamoyl-benzylamide
CID 10946908
N-((4-(Aminosulphonyl)phenyl)methyl)acetamide
CID 74833
Propanamide, 2-methyl-N-(phenylmethyl)-
CID 94895
N-Benzyl-butyramide
CID 221807
[(1R)-1-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]-2-phenyl-ethyl]boronic acid
CID 138455168
[(S)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanyl-propanoyl]amino]methyl]boronic acid
CID 138455171
[(R)-(4-fluorophenyl)-[[(2S)-2-methyl-3-sulfanylpropanoyl]amino]methyl]boronic acid
CID 138753149
(2R)-2-methyl-N-(phenylmethyl)-3-sulfanyl-propanamide
CID 72947099
N-Benzyl-2-((phenylmethyl)sulfonamido)acetamide
CID 9104171
2-Ethyl-N-(4-sulfamoylbenzyl)butyramide
CID 4656684
N-Benzylpropanamide
CID 154917

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid?
The IUPAC name of 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid (CID 6913980) is 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid.
What is the SMILES notation for 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid?
The canonical SMILES for 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid is CC(CS(=O)O)C(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid?
The InChIKey is USWUHUHMHXEHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-9(8-16(14)15)11(13)12-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid?
3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid has a molecular weight of 241.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-2-methyl-3-oxopropane-1-sulfinic acid is sourced from PubChem (CID 6913980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).