acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium

C23H25NO9PS2+ — CID 58651878

IUPACacetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium
SMILESCOC(=O)C(Cc1ccc(OC(=O)O[P+](=S)SOC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C23H24NO9PS2/c1-15(25)33-36-34(35)32-23(28)31-19-11-6-17(7-12-19)14-20(22(27)30-3)24-21(26)13-8-16-4-9-18(29-2)10-5-16/h4-7,9-12,20H,8,13-14H2,1-3H3/p+1
InChIKeyCHNPFGLIKIYANI-UHFFFAOYSA-O
MW554.56 g/mol
LogP4.03
Rot. Bonds12

About acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium

acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium (PubChem CID 58651878) has the molecular formula C23H25NO9PS2+ and a molecular weight of 554.56 g/mol. Its IUPAC name is acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium.

Molecular Properties

Compound Nameacetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium
PubChem CID58651878
Molecular FormulaC23H25NO9PS2+
Molecular Weight554.56 g/mol
Exact Mass554.07
IUPAC Nameacetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium
SMILESCOC(=O)C(Cc1ccc(OC(=O)O[P+](=S)SOC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1
InChIInChI=1S/C23H24NO9PS2/c1-15(25)33-36-34(35)32-23(28)31-19-11-6-17(7-12-19)14-20(22(27)30-3)24-21(26)13-8-16-4-9-18(29-2)10-5-16/h4-7,9-12,20H,8,13-14H2,1-3H3/p+1
InChIKeyCHNPFGLIKIYANI-UHFFFAOYSA-O
XLogP4.03
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium with MolForge

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Related Compounds

ethane;ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;propan-2-one
CID 159061553
3-O-[4-[3-(methoxymethoxy)-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenyl] 1-O-(3-oxobutanoyloxymethyl) propanedioate
CID 58651899
methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
diphosphanyl 3-[4-(4-acetyloxybutoxycarbonyloxy)phenyl]-2-[3-(4-methoxyphenyl)propanoylamino]propanoate;vanadium
CID 58651894
ethyl 3-(4-acetyloxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanoate
CID 89233944
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2S)-2-[3-(4-methoxyphenyl)propanoylamino]-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]phenoxy]phenyl]propanoate
CID 102266967
N-(4-aminobutan-2-yl)-3-(4-methoxyphenyl)propanamide
CID 62093484
(2S)-2-[3-(4-methoxyphenyl)propanoylamino]butanedioic acid
CID 112732957
N-butan-2-yl-3-(4-methoxyphenyl)propanamide
CID 4681975
2-[3-(4-methoxyphenyl)propanoylamino]-3-(4-nitrophenyl)propanoic acid
CID 18919518

Frequently Asked Questions

What is the IUPAC name of acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium?
The IUPAC name of acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium (CID 58651878) is acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium.
What is the SMILES notation for acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium?
The canonical SMILES for acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium is COC(=O)C(Cc1ccc(OC(=O)O[P+](=S)SOC(C)=O)cc1)NC(=O)CCc1ccc(OC)cc1.
What is the InChIKey of acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium?
The InChIKey is CHNPFGLIKIYANI-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24NO9PS2/c1-15(25)33-36-34(35)32-23(28)31-19-11-6-17(7-12-19)14-20(22(27)30-3)24-21(26)13-8-16-4-9-18(29-2)10-5-16/h4-7,9-12,20H,8,13-14H2,1-3H3/p+1.
What are the key properties of acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium?
acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium has a molecular weight of 554.56 g/mol, XLogP of 4.03, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxysulfanyl-[4-[3-methoxy-2-[3-(4-methoxyphenyl)propanoylamino]-3-oxopropyl]phenoxy]carbonyloxy-sulfanylidenephosphanium is sourced from PubChem (CID 58651878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).