1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene

C20H22N2O7S — CID 163180035

IUPAC1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
SMILESCCOC(=O)C(CSC(=O)c1ccc(CO[NH+]([O-])O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O7S/c1-2-28-19(24)17(21-18(23)15-6-4-3-5-7-15)13-30-20(25)16-10-8-14(9-11-16)12-29-22(26)27/h3-11,17,22,26H,2,12-13H2,1H3,(H,21,23)
InChIKeyYTDDYAFOLJGSRI-UHFFFAOYSA-N
MW434.47 g/mol
LogP1.13
Rot. Bonds10

About 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene

1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene (PubChem CID 163180035) has the molecular formula C20H22N2O7S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene.

Molecular Properties

Compound Name1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
PubChem CID163180035
Molecular FormulaC20H22N2O7S
Molecular Weight434.47 g/mol
Exact Mass434.11
IUPAC Name1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
SMILESCCOC(=O)C(CSC(=O)c1ccc(CO[NH+]([O-])O)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H22N2O7S/c1-2-28-19(24)17(21-18(23)15-6-4-3-5-7-15)13-30-20(25)16-10-8-14(9-11-16)12-29-22(26)27/h3-11,17,22,26H,2,12-13H2,1H3,(H,21,23)
InChIKeyYTDDYAFOLJGSRI-UHFFFAOYSA-N
XLogP1.13
TPSA129.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-acetamido-3-(methylamino)-3-oxopropyl]sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene
CID 163136923
ethyl 2-benzamido-3-tert-butylsulfanylpropanoate
CID 68746269
3-[(2-benzamido-3-ethoxy-3-oxopropyl)disulfanyl]-2-[(2-phenylacetyl)amino]propanoic acid
CID 71498091
ethyl 2-benzamido-4-methylpentanoate
CID 12773376
methyl 2-[(4-fluorobenzoyl)amino]-3-(4-fluorobenzoyl)sulfanylpropanoate
CID 531403
ethyl (2S)-2-benzamido-3-(4-ethenylphenyl)propanoate
CID 135022569
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
ethyl 2-[(4-methylbenzoyl)amino]-4,4-diphenylbutanoate
CID 175573876
[4-(2-benzamido-3-ethoxy-3-oxopropyl)-2-benzoyloxyphenyl] benzoate
CID 162952199
butyl (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 101068161
ethyl (2S)-2-benzamido-5-(diaminomethylideneamino)pentanoate chloride
CID 45108589
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
The IUPAC name of 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene (CID 163180035) is 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene.
What is the SMILES notation for 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
The canonical SMILES for 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene is CCOC(=O)C(CSC(=O)c1ccc(CO[NH+]([O-])O)cc1)NC(=O)c1ccccc1.
What is the InChIKey of 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
The InChIKey is YTDDYAFOLJGSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7S/c1-2-28-19(24)17(21-18(23)15-6-4-3-5-7-15)13-30-20(25)16-10-8-14(9-11-16)12-29-22(26)27/h3-11,17,22,26H,2,12-13H2,1H3,(H,21,23).
What are the key properties of 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene?
1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene has a molecular weight of 434.47 g/mol, XLogP of 1.13, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzamido-3-ethoxy-3-oxopropyl)sulfanylcarbonyl-4-[[hydroxy(oxido)azaniumyl]oxymethyl]benzene is sourced from PubChem (CID 163180035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).