methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate

C9H17NO3S — CID 66114217

IUPACmethyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC(C)C(N)=O
InChIInChI=1S/C9H17NO3S/c1-6(8(10)11)4-14-5-7(2)9(12)13-3/h6-7H,4-5H2,1-3H3,(H2,10,11)
InChIKeyHEAPFQSVVVRLKE-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.65
Rot. Bonds6

About methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate

methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate (PubChem CID 66114217) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
PubChem CID66114217
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)CSCC(C)C(N)=O
InChIInChI=1S/C9H17NO3S/c1-6(8(10)11)4-14-5-7(2)9(12)13-3/h6-7H,4-5H2,1-3H3,(H2,10,11)
InChIKeyHEAPFQSVVVRLKE-UHFFFAOYSA-N
XLogP0.65
TPSA69.39 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 ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate?
The IUPAC name of methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate (CID 66114217) is methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate is COC(=O)C(C)CSCC(C)C(N)=O.
What is the InChIKey of methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate?
The InChIKey is HEAPFQSVVVRLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-6(8(10)11)4-14-5-7(2)9(12)13-3/h6-7H,4-5H2,1-3H3,(H2,10,11).
What are the key properties of methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate?
methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate has a molecular weight of 219.31 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-amino-2-methyl-3-oxopropyl)sulfanyl-2-methylpropanoate is sourced from PubChem (CID 66114217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).