methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate

C12H21NO4S — CID 129026256

IUPACmethyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate
SMILESCCC(C)C(=O)NCC(C)SC(=O)CC(=O)OC
InChIInChI=1S/C12H21NO4S/c1-5-8(2)12(16)13-7-9(3)18-11(15)6-10(14)17-4/h8-9H,5-7H2,1-4H3,(H,13,16)
InChIKeyPDSQRHLGOZDLPC-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.36
Rot. Bonds7

About methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate

methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate (PubChem CID 129026256) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate
PubChem CID129026256
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Namemethyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate
SMILESCCC(C)C(=O)NCC(C)SC(=O)CC(=O)OC
InChIInChI=1S/C12H21NO4S/c1-5-8(2)12(16)13-7-9(3)18-11(15)6-10(14)17-4/h8-9H,5-7H2,1-4H3,(H,13,16)
InChIKeyPDSQRHLGOZDLPC-UHFFFAOYSA-N
XLogP1.36
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate (CID 129026256) is methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate is CCC(C)C(=O)NCC(C)SC(=O)CC(=O)OC.
What is the InChIKey of methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate?
The InChIKey is PDSQRHLGOZDLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-5-8(2)12(16)13-7-9(3)18-11(15)6-10(14)17-4/h8-9H,5-7H2,1-4H3,(H,13,16).
What are the key properties of methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate?
methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate has a molecular weight of 275.37 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate is sourced from PubChem (CID 129026256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).