methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate

C15H21NO3S — CID 60724326

IUPACmethyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(SC)ccc1C
InChIInChI=1S/C15H21NO3S/c1-11-7-8-12(20-4)10-13(11)15(18)16(2)9-5-6-14(17)19-3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyGXCDBKLIRSVMMJ-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.74
Rot. Bonds6

About methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate

methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate (PubChem CID 60724326) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
PubChem CID60724326
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Namemethyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cc(SC)ccc1C
InChIInChI=1S/C15H21NO3S/c1-11-7-8-12(20-4)10-13(11)15(18)16(2)9-5-6-14(17)19-3/h7-8,10H,5-6,9H2,1-4H3
InChIKeyGXCDBKLIRSVMMJ-UHFFFAOYSA-N
XLogP2.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(5-amino-2-methylbenzoyl)-methylamino]butanoate
CID 61290799
methyl 4-[(5-amino-2,4-dimethylbenzoyl)-methylamino]butanoate
CID 102705214
ethyl 2-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]acetate
CID 55003235
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 4-[(2,3-dimethylbenzoyl)-methylamino]butanoate
CID 54943241
methyl 3-[(5-chloro-2-methylbenzoyl)-methylamino]propanoate
CID 113329866
methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
2-chloro-N-(3-hydroxypropyl)-N-methyl-5-methylsulfanylbenzamide
CID 114230616
methyl 4-[(4,5-dimethylthiophene-2-carbonyl)-methylamino]butanoate
CID 54940815
methyl 4-[(2-hydroxy-4-methoxybenzoyl)-methylamino]butanoate
CID 60715393
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate (CID 60724326) is methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate is COC(=O)CCCN(C)C(=O)c1cc(SC)ccc1C.
What is the InChIKey of methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate?
The InChIKey is GXCDBKLIRSVMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-11-7-8-12(20-4)10-13(11)15(18)16(2)9-5-6-14(17)19-3/h7-8,10H,5-6,9H2,1-4H3.
What are the key properties of methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate?
methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate has a molecular weight of 295.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(2-methyl-5-methylsulfanylbenzoyl)amino]butanoate is sourced from PubChem (CID 60724326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).