[2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene

C12H17NO4S2 — CID 569704

IUPAC[2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene
SMILESCC(CNCCSS(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S2/c1-10(9-13-7-8-18-19(15,16)17)12(14)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,15,16,17)
InChIKeyHGWYYFUSEIBJRS-UHFFFAOYSA-N
MW303.40 g/mol
LogP1.63
Rot. Bonds8

About [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene

[2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene (PubChem CID 569704) has the molecular formula C12H17NO4S2 and a molecular weight of 303.40 g/mol. Its IUPAC name is [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene.

Molecular Properties

Compound Name[2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene
PubChem CID569704
Molecular FormulaC12H17NO4S2
Molecular Weight303.40 g/mol
Exact Mass303.06
IUPAC Name[2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene
SMILESCC(CNCCSS(=O)(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C12H17NO4S2/c1-10(9-13-7-8-18-19(15,16)17)12(14)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,15,16,17)
InChIKeyHGWYYFUSEIBJRS-UHFFFAOYSA-N
XLogP1.63
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethylamino)-2-methyl-1-phenylpropan-1-one
CID 119081869
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
(3S)-3-methyl-4-oxo-4-phenylbutanoic acid
CID 51900528
3-methyl-4-oxo-4-phenylbutanoic acid
CID 12559087
2-methyl-3-[methyl(propan-2-yl)amino]-1-phenylpropan-1-one
CID 62611631
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
benzyl N-(2-methyl-3-oxo-3-phenylpropyl)carbamate
CID 10236470
3-(ethylamino)-1-(3-ethylphenyl)-2-methylpropan-1-one
CID 116565290
2-methyl-5-methylsulfonyl-1-phenylpentan-1-one
CID 104844968
(2S)-2-methyl-3-oxo-3-phenylpropanal
CID 93475619
2-methyl-3-(4-phenylbutylamino)propanoic acid
CID 174412747
5-hydroxy-2-methyl-1-phenylpentan-1-one
CID 67106278

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene?
The IUPAC name of [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene (CID 569704) is [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene.
What is the SMILES notation for [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene?
The canonical SMILES for [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene is CC(CNCCSS(=O)(=O)O)C(=O)c1ccccc1.
What is the InChIKey of [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene?
The InChIKey is HGWYYFUSEIBJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-10(9-13-7-8-18-19(15,16)17)12(14)11-5-3-2-4-6-11/h2-6,10,13H,7-9H2,1H3,(H,15,16,17).
What are the key properties of [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene?
[2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene has a molecular weight of 303.40 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(2-sulfosulfanylethylamino)propanoyl]benzene is sourced from PubChem (CID 569704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).