[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid

C13H18BNO5S2 — CID 102520008

IUPAC[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid
SMILESCOC(=O)CCSSCCC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C13H18BNO5S2/c1-20-13(17)6-8-22-21-7-5-12(16)15-11-4-2-3-10(9-11)14(18)19/h2-4,9,18-19H,5-8H2,1H3,(H,15,16)
InChIKeyFLOHOMUMFGLPAK-UHFFFAOYSA-N
MW343.24 g/mol
LogP0.64
Rot. Bonds9

About [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid

[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid (PubChem CID 102520008) has the molecular formula C13H18BNO5S2 and a molecular weight of 343.24 g/mol. Its IUPAC name is [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid
PubChem CID102520008
Molecular FormulaC13H18BNO5S2
Molecular Weight343.24 g/mol
Exact Mass343.07
IUPAC Name[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid
SMILESCOC(=O)CCSSCCC(=O)Nc1cccc(B(O)O)c1
InChIInChI=1S/C13H18BNO5S2/c1-20-13(17)6-8-22-21-7-5-12(16)15-11-4-2-3-10(9-11)14(18)19/h2-4,9,18-19H,5-8H2,1H3,(H,15,16)
InChIKeyFLOHOMUMFGLPAK-UHFFFAOYSA-N
XLogP0.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3-methoxy-3-oxopropyl)amino]phenyl]boronic acid
CID 131875186
3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 108797566
methyl 5-(3-chloroanilino)-5-oxopentanoate
CID 3987569
methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
CID 17189183
[3-[11-[2-(prop-2-enoylamino)ethylsulfanyl]undecanoylamino]phenyl]boronic acid
CID 58660944
[3-[6-[4-[[4-[6-(3-boronoanilino)-6-oxohexoxy]phenyl]diazenyl]phenoxy]hexanoylamino]phenyl]boronic acid
CID 100992928
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
methyl 3-[[3-[[2-(4-aminophenyl)acetyl]amino]phenyl]methylsulfanyl]propanoate
CID 119775577
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
6-[[12-(3-boronoanilino)-12-oxododecanoyl]amino]-2-(methylamino)hexanoic acid
CID 59641584

Frequently Asked Questions

What is the IUPAC name of [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid?
The IUPAC name of [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid (CID 102520008) is [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid.
What is the SMILES notation for [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid?
The canonical SMILES for [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid is COC(=O)CCSSCCC(=O)Nc1cccc(B(O)O)c1.
What is the InChIKey of [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid?
The InChIKey is FLOHOMUMFGLPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO5S2/c1-20-13(17)6-8-22-21-7-5-12(16)15-11-4-2-3-10(9-11)14(18)19/h2-4,9,18-19H,5-8H2,1H3,(H,15,16).
What are the key properties of [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid?
[3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid has a molecular weight of 343.24 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[(3-methoxy-3-oxopropyl)disulfanyl]propanoylamino]phenyl]boronic acid is sourced from PubChem (CID 102520008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).