methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate

C17H23NO4S — CID 167911176

IUPACmethyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate
SMILESCOC(=O)C(CCSC(C)=O)NC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-4-6-14(7-5-12)8-9-16(20)18-15(17(21)22-3)10-11-23-13(2)19/h4-7,15H,8-11H2,1-3H3,(H,18,20)
InChIKeyOJFKUIATRGOSFT-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.26
Rot. Bonds8

About methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate

methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate (PubChem CID 167911176) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate
PubChem CID167911176
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Namemethyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate
SMILESCOC(=O)C(CCSC(C)=O)NC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C17H23NO4S/c1-12-4-6-14(7-5-12)8-9-16(20)18-15(17(21)22-3)10-11-23-13(2)19/h4-7,15H,8-11H2,1-3H3,(H,18,20)
InChIKeyOJFKUIATRGOSFT-UHFFFAOYSA-N
XLogP2.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-5-(hydroxyamino)-2-[4-(4-methylphenyl)butanoylamino]-5-oxopentanoate
CID 91067270
5-amino-2-[3-(4-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 43358715
(2R)-4-hydroxy-2-[3-(4-methylphenyl)propanoylamino]butanoic acid
CID 107823303
4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 43357198
(2R)-4-amino-2-[3-(4-methylphenyl)propanoylamino]-4-oxobutanoic acid
CID 107821277
N-(4-amino-1-methoxybutan-2-yl)-3-(4-methylphenyl)propanamide
CID 106152335
methyl 3-hydroxy-2-(3-phenylpropanoylamino)propanoate
CID 19957018
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
(2S)-2-[3-(4-methylphenyl)propanoylamino]hexanoic acid
CID 107143935
N-(4-hydroxy-1-methoxybutan-2-yl)-3-(4-methylphenyl)propanamide
CID 103799440
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
(4S)-8-amino-4-[3-(4-methylphenyl)propanoylamino]-5,8-dioxooctanoic acid
CID 162172413

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate?
The IUPAC name of methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate (CID 167911176) is methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate.
What is the SMILES notation for methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate?
The canonical SMILES for methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate is COC(=O)C(CCSC(C)=O)NC(=O)CCc1ccc(C)cc1.
What is the InChIKey of methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate?
The InChIKey is OJFKUIATRGOSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-4-6-14(7-5-12)8-9-16(20)18-15(17(21)22-3)10-11-23-13(2)19/h4-7,15H,8-11H2,1-3H3,(H,18,20).
What are the key properties of methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate?
methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate has a molecular weight of 337.44 g/mol, XLogP of 2.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetylsulfanyl-2-[3-(4-methylphenyl)propanoylamino]butanoate is sourced from PubChem (CID 167911176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).