methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate

C20H26N2O3S — CID 97006015

IUPACmethyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)N[C@H](c2cccs2)C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)17(16-7-6-12-26-16)21-19(24)22(4)13-14-8-10-15(11-9-14)18(23)25-5/h6-12,17H,13H2,1-5H3,(H,21,24)/t17-/m1/s1
InChIKeyVVVRDYDVFGREIK-QGZVFWFLSA-N
MW374.51 g/mol
LogP4.46
Rot. Bonds5

About methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate

methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate (PubChem CID 97006015) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate
PubChem CID97006015
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namemethyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)N[C@H](c2cccs2)C(C)(C)C)cc1
InChIInChI=1S/C20H26N2O3S/c1-20(2,3)17(16-7-6-12-26-16)21-19(24)22(4)13-14-8-10-15(11-9-14)18(23)25-5/h6-12,17H,13H2,1-5H3,(H,21,24)/t17-/m1/s1
InChIKeyVVVRDYDVFGREIK-QGZVFWFLSA-N
XLogP4.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate with MolForge

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Related Compounds

4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid
CID 75513441
[2-[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 94352559
methyl 3-[[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]acetyl]amino]-4-methylbenzoate
CID 55995427
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1R)-2-methyl-1-thiophen-2-ylpropyl]urea
CID 95129803
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
1-O-methyl 4-O-[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7296474
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(4-fluorophenyl)methylcarbamoylamino]acetamide
CID 87022154
4-[[[(3R)-3-acetamido-3-thiophen-2-ylpropanoyl]-methylamino]methyl]-N-methylbenzamide
CID 38744358
N-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 94490347
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-2-[(1,1-dioxothiolan-3-yl)-[(4-methoxyphenyl)methyl]amino]acetamide
CID 60504834
N-[2-[(2,2-dimethyl-1-thiophen-2-ylpropyl)amino]-2-oxoethyl]adamantane-1-carboxamide
CID 55865333
2-[[(5-bromothiophen-3-yl)methyl-methylcarbamoyl]amino]-2-thiophen-2-ylacetic acid
CID 115285378

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate (CID 97006015) is methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)N[C@H](c2cccs2)C(C)(C)C)cc1.
What is the InChIKey of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
The InChIKey is VVVRDYDVFGREIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-20(2,3)17(16-7-6-12-26-16)21-19(24)22(4)13-14-8-10-15(11-9-14)18(23)25-5/h6-12,17H,13H2,1-5H3,(H,21,24)/t17-/m1/s1.
What are the key properties of methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate?
methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate has a molecular weight of 374.51 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate is sourced from PubChem (CID 97006015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).