propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate

C17H25NO3S2 — CID 3855823

IUPACpropan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
SMILESCSCCC(NC(=O)Cc1ccc(SC)cc1)C(=O)OC(C)C
InChIInChI=1S/C17H25NO3S2/c1-12(2)21-17(20)15(9-10-22-3)18-16(19)11-13-5-7-14(23-4)8-6-13/h5-8,12,15H,9-11H2,1-4H3,(H,18,19)
InChIKeyIMUHWPIQOFRRCQ-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.14
Rot. Bonds9

About propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate

propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate (PubChem CID 3855823) has the molecular formula C17H25NO3S2 and a molecular weight of 355.53 g/mol. Its IUPAC name is propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
PubChem CID3855823
Molecular FormulaC17H25NO3S2
Molecular Weight355.53 g/mol
Exact Mass355.13
IUPAC Namepropan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate
SMILESCSCCC(NC(=O)Cc1ccc(SC)cc1)C(=O)OC(C)C
InChIInChI=1S/C17H25NO3S2/c1-12(2)21-17(20)15(9-10-22-3)18-16(19)11-13-5-7-14(23-4)8-6-13/h5-8,12,15H,9-11H2,1-4H3,(H,18,19)
InChIKeyIMUHWPIQOFRRCQ-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate with MolForge

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Related Compounds

methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
(4-methylsulfanylphenyl)methyl (2R)-4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 7570446
(2R)-2-[[2-(4-hydroxyphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 28934137
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
propan-2-yl 2-(benzhydrylcarbamothioylamino)-4-methylsulfanylbutanoate
CID 3820685
propan-2-yl (2R)-2-[(3,5-dinitrobenzoyl)amino]-4-methylsulfanylbutanoate
CID 91979303
methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
CID 9428591
(2R)-4-methylsulfanyl-2-[(2-thiophen-3-ylacetyl)amino]butanoic acid
CID 28777321
(2R)-2-[[2-(4-ethoxyphenyl)acetyl]amino]-3-methylsulfanylpropanoic acid
CID 122560884
propan-2-yl 2-[(4-methoxythiophene-3-carbonyl)amino]-4-methylsulfanylbutanoate
CID 3288090
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate?
The IUPAC name of propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate (CID 3855823) is propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate.
What is the SMILES notation for propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate?
The canonical SMILES for propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate is CSCCC(NC(=O)Cc1ccc(SC)cc1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate?
The InChIKey is IMUHWPIQOFRRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S2/c1-12(2)21-17(20)15(9-10-22-3)18-16(19)11-13-5-7-14(23-4)8-6-13/h5-8,12,15H,9-11H2,1-4H3,(H,18,19).
What are the key properties of propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate?
propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate has a molecular weight of 355.53 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methylsulfanyl-2-[[2-(4-methylsulfanylphenyl)acetyl]amino]butanoate is sourced from PubChem (CID 3855823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).