methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate

C20H19NO6S — CID 51115538

IUPACmethyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO6S/c1-12(20(24)27-3)11-21(2)19(23)13-8-9-15-17(10-13)28(25,26)16-7-5-4-6-14(16)18(15)22/h4-10,12H,11H2,1-3H3
InChIKeyUSRZINZKRNKJMF-UHFFFAOYSA-N
MW401.44 g/mol
LogP1.94
Rot. Bonds4

About methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate

methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate (PubChem CID 51115538) has the molecular formula C20H19NO6S and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate
PubChem CID51115538
Molecular FormulaC20H19NO6S
Molecular Weight401.44 g/mol
Exact Mass401.09
IUPAC Namemethyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H19NO6S/c1-12(20(24)27-3)11-21(2)19(23)13-8-9-15-17(10-13)28(25,26)16-7-5-4-6-14(16)18(15)22/h4-10,12H,11H2,1-3H3
InChIKeyUSRZINZKRNKJMF-UHFFFAOYSA-N
XLogP1.94
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate 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

(2-methoxy-2-oxoethyl) 9,10,10-trioxothioxanthene-3-carboxylate
CID 16568626
(4-methoxycarbonylphenyl)methyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 2443251
methyl 3-[(3-chlorobenzoyl)-methylamino]-2-methylpropanoate
CID 55008439
[2-oxo-2-(1-phenylethylamino)ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 3452572
methyl 3-[(4-amino-3-methoxybenzoyl)-methylamino]-2-methylpropanoate
CID 104782621
methyl 3-[(3-bromo-4-fluorobenzoyl)-methylamino]-2-methylpropanoate
CID 103707468
N-[2-(diethylamino)-2-phenylethyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 42907256
methyl 3-[(3,5-dimethylbenzoyl)-methylamino]-2-methylpropanoate
CID 55007974
N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-methyl-9,10,10-trioxo-N-piperidin-4-ylthioxanthene-3-carboxamide;hydrochloride
CID 119442179
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate (CID 51115538) is methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate is COC(=O)C(C)CN(C)C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate?
The InChIKey is USRZINZKRNKJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6S/c1-12(20(24)27-3)11-21(2)19(23)13-8-9-15-17(10-13)28(25,26)16-7-5-4-6-14(16)18(15)22/h4-10,12H,11H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate?
methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate has a molecular weight of 401.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl-(9,10,10-trioxothioxanthene-3-carbonyl)amino]propanoate is sourced from PubChem (CID 51115538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).