methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate

C17H25NO3S — CID 87009581

IUPACmethyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccc(CSC)cc1
InChIInChI=1S/C17H25NO3S/c1-13(2)11-18(10-9-16(19)21-3)17(20)15-7-5-14(6-8-15)12-22-4/h5-8,13H,9-12H2,1-4H3
InChIKeyLUGSNBODRMKHDC-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.21
Rot. Bonds8

About methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate

methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate (PubChem CID 87009581) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate
PubChem CID87009581
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Namemethyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate
SMILESCOC(=O)CCN(CC(C)C)C(=O)c1ccc(CSC)cc1
InChIInChI=1S/C17H25NO3S/c1-13(2)11-18(10-9-16(19)21-3)17(20)15-7-5-14(6-8-15)12-22-4/h5-8,13H,9-12H2,1-4H3
InChIKeyLUGSNBODRMKHDC-UHFFFAOYSA-N
XLogP3.21
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[benzoyl(2-methylpropyl)amino]propanoate
CID 60860018
methyl 3-[[4-[(1,3-dioxoisoindol-2-yl)methyl]benzoyl]-(2-methylpropyl)amino]propanoate
CID 55891926
N,N-diethyl-4-(methylsulfanylmethyl)benzamide
CID 60635900
methyl 3-[(2-bromopyridine-4-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103752528
methyl 3-[ethyl-(4-propan-2-ylbenzoyl)amino]propanoate
CID 61008740
methyl 3-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]-(2-methylpropyl)amino]propanoate
CID 55820096
1-N,1-N,4-N,4-N-tetrakis(2-methylpropyl)benzene-1,4-dicarboxamide
CID 3616296
methyl 4-[2-methoxyethyl(2-methylpropyl)carbamoyl]benzoate
CID 134059038
N-(2-hydroxyethyl)-4-(methylsulfanylmethyl)-N-propylbenzamide
CID 60656648
methyl 3-[3,3-diphenylpropanoyl(2-methylpropyl)amino]propanoate
CID 52663836
methyl 3-[(2-bromo-5-fluorobenzoyl)-(2-methylpropyl)amino]propanoate
CID 60857728
methyl 3-[(6-chloropyrazine-2-carbonyl)-(2-methylpropyl)amino]propanoate
CID 103337286

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate (CID 87009581) is methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate is COC(=O)CCN(CC(C)C)C(=O)c1ccc(CSC)cc1.
What is the InChIKey of methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate?
The InChIKey is LUGSNBODRMKHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-13(2)11-18(10-9-16(19)21-3)17(20)15-7-5-14(6-8-15)12-22-4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate?
methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate has a molecular weight of 323.46 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methylpropyl-[4-(methylsulfanylmethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 87009581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).