methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate

C14H20N2O5S — CID 122143204

IUPACmethyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(C)(C)CNC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O5S/c1-14(2,12(17)21-3)9-15-13(18)16-10-6-5-7-11(8-10)22(4,19)20/h5-8H,9H2,1-4H3,(H2,15,16,18)
InChIKeyFVTMHNVFTXLZDR-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.41
Rot. Bonds5

About methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate

methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate (PubChem CID 122143204) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate
PubChem CID122143204
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Namemethyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate
SMILESCOC(=O)C(C)(C)CNC(=O)Nc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C14H20N2O5S/c1-14(2,12(17)21-3)9-15-13(18)16-10-6-5-7-11(8-10)22(4,19)20/h5-8H,9H2,1-4H3,(H2,15,16,18)
InChIKeyFVTMHNVFTXLZDR-UHFFFAOYSA-N
XLogP1.41
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]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

1-(3-methoxypropyl)-3-(3-methylsulfonylphenyl)urea
CID 47201415
methyl 2,2-dimethyl-3-(4-methylsulfonylanilino)propanoate
CID 79629519
2,2-dimethyl-N-[2-(3-methylsulfonylanilino)-2-oxoethyl]propanamide
CID 134013213
(3-methylsulfonylphenyl)carbamothioic S-acid
CID 87640544
1-(2-hydroxy-3-methoxy-2-methylpropyl)-3-(3-methylphenyl)urea
CID 90501186
1-(4-chlorophenyl)-3-(3-methylsulfonylphenyl)urea
CID 110774767
1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenyl)urea
CID 110774671
methyl 3-(2,2-dimethylbutanoylamino)benzenesulfonate
CID 59464563
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]benzenesulfonic acid
CID 108864331
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
1-(3-methylsulfonylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]propyl]urea
CID 166182115
2-ethyl-N-(3-methylsulfonylphenyl)butanamide
CID 47118406

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate (CID 122143204) is methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate is COC(=O)C(C)(C)CNC(=O)Nc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate?
The InChIKey is FVTMHNVFTXLZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-14(2,12(17)21-3)9-15-13(18)16-10-6-5-7-11(8-10)22(4,19)20/h5-8H,9H2,1-4H3,(H2,15,16,18).
What are the key properties of methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate?
methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate has a molecular weight of 328.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[(3-methylsulfonylphenyl)carbamoylamino]propanoate is sourced from PubChem (CID 122143204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).