methyl 4-methylsulfanyl-2-(propanoylamino)butanoate

C9H17NO3S — CID 21476824

IUPACmethyl 4-methylsulfanyl-2-(propanoylamino)butanoate
SMILESCCC(=O)NC(CCSC)C(=O)OC
InChIInChI=1S/C9H17NO3S/c1-4-8(11)10-7(5-6-14-3)9(12)13-2/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyAKHWKIBLTBWRIC-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.81
Rot. Bonds6

About methyl 4-methylsulfanyl-2-(propanoylamino)butanoate

methyl 4-methylsulfanyl-2-(propanoylamino)butanoate (PubChem CID 21476824) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-(propanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-(propanoylamino)butanoate
PubChem CID21476824
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namemethyl 4-methylsulfanyl-2-(propanoylamino)butanoate
SMILESCCC(=O)NC(CCSC)C(=O)OC
InChIInChI=1S/C9H17NO3S/c1-4-8(11)10-7(5-6-14-3)9(12)13-2/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyAKHWKIBLTBWRIC-UHFFFAOYSA-N
XLogP0.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(dodecanoylamino)-4-methylsulfanylbutanoate
CID 102001330
methyl 2-(5-aminopentanoylamino)-4-methylsulfanylbutanoate
CID 86585326
methyl 2-(methylamino)-4-methylsulfanylbutanoate
CID 23436119
methyl 2-[[2-(4-aminophenyl)acetyl]amino]-4-methylsulfanylbutanoate
CID 82545994
ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
methyl (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
CID 15575143
methyl (2S)-2-amino-4-methylsulfanylbutanoate;methyl (2S)-2-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]-2-oxoacetyl]amino]-4-methylsulfanylbutanoate;oxalyl dichloride
CID 161225910
methyl (2R)-2-[[2-(4-ethoxyphenyl)sulfanylacetyl]amino]-4-methylsulfanylbutanoate
CID 9428591
methyl 2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
CID 51065735
propyl (2R)-2-(methoxycarbonylamino)-4-methylsulfanylbutanoate
CID 102379384
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylsulfanylbutanoate
CID 10337936
methyl 2-(3-ethoxypropylcarbamoylamino)-4-methylsulfanylbutanoate
CID 3523496

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-(propanoylamino)butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-(propanoylamino)butanoate (CID 21476824) is methyl 4-methylsulfanyl-2-(propanoylamino)butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-(propanoylamino)butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-(propanoylamino)butanoate is CCC(=O)NC(CCSC)C(=O)OC.
What is the InChIKey of methyl 4-methylsulfanyl-2-(propanoylamino)butanoate?
The InChIKey is AKHWKIBLTBWRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-8(11)10-7(5-6-14-3)9(12)13-2/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of methyl 4-methylsulfanyl-2-(propanoylamino)butanoate?
methyl 4-methylsulfanyl-2-(propanoylamino)butanoate has a molecular weight of 219.31 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-(propanoylamino)butanoate is sourced from PubChem (CID 21476824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).