methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate

C13H25NO3S — CID 153281870

IUPACmethyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate
SMILESCOC(=O)CC(CNC(=O)C(C)C)SCC(C)C
InChIInChI=1S/C13H25NO3S/c1-9(2)8-18-11(6-12(15)17-5)7-14-13(16)10(3)4/h9-11H,6-8H2,1-5H3,(H,14,16)
InChIKeyQTNKTYDHAMAFGM-UHFFFAOYSA-N
MW275.41 g/mol
LogP2.08
Rot. Bonds8

About methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate

methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate (PubChem CID 153281870) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate
PubChem CID153281870
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Namemethyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate
SMILESCOC(=O)CC(CNC(=O)C(C)C)SCC(C)C
InChIInChI=1S/C13H25NO3S/c1-9(2)8-18-11(6-12(15)17-5)7-14-13(16)10(3)4/h9-11H,6-8H2,1-5H3,(H,14,16)
InChIKeyQTNKTYDHAMAFGM-UHFFFAOYSA-N
XLogP2.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(3-oxothiomorpholin-2-yl)acetate
CID 661108
Methyl 3-(5-oxopyrrolidin-2-yl)sulfanylpropanoate
CID 44364602
3-(3-Methylbutylsulfanylmethyl)-4-(2-methylpropylamino)-4-oxobutanoic acid
CID 9838933
2-(Acetylsulfanylmethyl)-4-(butylamino)-4-oxobutanoic acid
CID 20139463
Ethyl 2-[2-(2-methylpropanoylamino)ethyl]-4-methylsulfanylbutanoate
CID 22973197
Methyl 4-[(3-methylsulfanyl-2-oxopropanoyl)amino]butanoate
CID 89220958
4-(3-Acetylsulfanylpropanoylamino)butanoic acid
CID 90025910
Ethyl 3-[4-(ethylamino)-4-oxobutanoyl]sulfanylpropanoate
CID 90463859
(Ethyldisulfanyl)ethane;methyl 4-(ethylamino)-4-oxobutanoate
CID 91112212
Methyl 3-[2-(2-methylpropanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026237
Methyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026251
Methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate
CID 129026256

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate?
The IUPAC name of methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate (CID 153281870) is methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate.
What is the SMILES notation for methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate?
The canonical SMILES for methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate is COC(=O)CC(CNC(=O)C(C)C)SCC(C)C.
What is the InChIKey of methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate?
The InChIKey is QTNKTYDHAMAFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-9(2)8-18-11(6-12(15)17-5)7-14-13(16)10(3)4/h9-11H,6-8H2,1-5H3,(H,14,16).
What are the key properties of methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate?
methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate has a molecular weight of 275.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropanoylamino)-3-(2-methylpropylsulfanyl)butanoate is sourced from PubChem (CID 153281870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).