3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

C11H20N2O4S — CID 43238288

IUPAC3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCCNC(=O)CN(C)C(=O)CSCCC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-5-12-9(14)7-13(2)10(15)8-18-6-4-11(16)17/h3-8H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyXBPAGTNSEYNQJC-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.18
Rot. Bonds9

About 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid

3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43238288) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43238288
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCCCNC(=O)CN(C)C(=O)CSCCC(=O)O
InChIInChI=1S/C11H20N2O4S/c1-3-5-12-9(14)7-13(2)10(15)8-18-6-4-11(16)17/h3-8H2,1-2H3,(H,12,14)(H,16,17)
InChIKeyXBPAGTNSEYNQJC-UHFFFAOYSA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 43238259
2-methyl-2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid
CID 81222629
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
CID 115731280
2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
CID 43356278
2-[(2-amino-2-oxoethyl)-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]amino]acetic acid
CID 107440194
4-amino-5-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-5-oxopentanoic acid
CID 64890082
2-[methyl-(2-piperidin-4-ylsulfanylacetyl)amino]-N-propylacetamide
CID 114626915
2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-(2-methylpropyl)amino]acetic acid
CID 63065230
2-[[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79272997
3-[2-(propanoylamino)ethylsulfanyl]propanoic acid
CID 115731585
3-[methyl-[2-oxo-2-(propylamino)ethyl]sulfamoyl]propanoic acid
CID 60952620
2-(3-aminoazetidin-1-yl)-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 65245071

Frequently Asked Questions

What is the IUPAC name of 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43238288) is 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is CCCNC(=O)CN(C)C(=O)CSCCC(=O)O.
What is the InChIKey of 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is XBPAGTNSEYNQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-3-5-12-9(14)7-13(2)10(15)8-18-6-4-11(16)17/h3-8H2,1-2H3,(H,12,14)(H,16,17).
What are the key properties of 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid?
3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 276.36 g/mol, XLogP of 0.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43238288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).