2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid

C9H16N2O4S — CID 104569132

IUPAC2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C)C(=O)CCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-11(2)8(13)3-4-10-7(12)5-16-6-9(14)15/h3-6H2,1-2H3,(H,10,12)(H,14,15)
InChIKeyIWNDGVFHANNPSP-UHFFFAOYSA-N
MW248.30 g/mol
LogP-0.60
Rot. Bonds7

About 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569132) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569132
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCN(C)C(=O)CCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H16N2O4S/c1-11(2)8(13)3-4-10-7(12)5-16-6-9(14)15/h3-6H2,1-2H3,(H,10,12)(H,14,15)
InChIKeyIWNDGVFHANNPSP-UHFFFAOYSA-N
XLogP-0.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799
2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569861
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
3-[(2-ethylsulfanylacetyl)amino]propanoic acid
CID 117126618
2-[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569874
2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427769
2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 43238259
N-[3-(dimethylamino)-3-oxopropyl]-4-hydroxypentanamide
CID 79204974
2-[2-(6-hydroxyhexylamino)-2-oxoethyl]sulfanylacetic acid
CID 107846497
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-[(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104570038

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 104569132) is 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid is CN(C)C(=O)CCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is IWNDGVFHANNPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-11(2)8(13)3-4-10-7(12)5-16-6-9(14)15/h3-6H2,1-2H3,(H,10,12)(H,14,15).
What are the key properties of 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 248.30 g/mol, XLogP of -0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).