methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate

C16H22N2O4S — CID 51065735

IUPACmethyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-11-4-6-12(7-5-11)15(20)17-10-14(19)18-13(8-9-23-3)16(21)22-2/h4-7,13H,8-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyITGXHBIZDCSNKL-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.14
Rot. Bonds8

About methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate

methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 51065735) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID51065735
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Namemethyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O4S/c1-11-4-6-12(7-5-11)15(20)17-10-14(19)18-13(8-9-23-3)16(21)22-2/h4-7,13H,8-10H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyITGXHBIZDCSNKL-UHFFFAOYSA-N
XLogP1.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[4-[(2-acetamidoacetyl)amino]benzoyl]amino]-4-methylsulfanylbutanoate
CID 59722434
methyl (2R)-4-methylsulfanyl-2-[[2-[[4-(2-oxopyrrolidin-1-yl)benzoyl]amino]acetyl]amino]butanoate
CID 9427205
methyl 4-methylsulfanyl-2-[3-[(4-nitrobenzoyl)amino]propanoylamino]butanoate
CID 51065010
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate
CID 21476824
methyl 4-methyl-2-[[2-[2-[(4-methylbenzoyl)amino]acetyl]oxyacetyl]amino]pentanoate
CID 46683960
(2S)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]pentanoic acid
CID 107563778
methyl 4-methylsulfanyl-2-[(4-pyrrol-1-ylbenzoyl)amino]butanoate
CID 74509719
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
N-[2-[[1-(4-ethoxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-methoxybenzamide
CID 52988582
N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzamide
CID 17349905
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl (2S)-2-[(4-amino-3-ethoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 67565297

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate (CID 51065735) is methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is ITGXHBIZDCSNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-11-4-6-12(7-5-11)15(20)17-10-14(19)18-13(8-9-23-3)16(21)22-2/h4-7,13H,8-10H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 338.43 g/mol, XLogP of 1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 51065735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).