2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid

C10H20N2O3S — CID 104569861

IUPAC2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)N(C)CCNC(=O)CSCC(=O)O
InChIInChI=1S/C10H20N2O3S/c1-8(2)12(3)5-4-11-9(13)6-16-7-10(14)15/h8H,4-7H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyXMDFFHRYPMNARM-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.26
Rot. Bonds8

About 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569861) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569861
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC(C)N(C)CCNC(=O)CSCC(=O)O
InChIInChI=1S/C10H20N2O3S/c1-8(2)12(3)5-4-11-9(13)6-16-7-10(14)15/h8H,4-7H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyXMDFFHRYPMNARM-UHFFFAOYSA-N
XLogP0.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427769
2-[2-[2-[2-methoxyethyl(methyl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569874
2-[2-[[3-(dimethylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569132
2-[2-(2-aminoethylamino)-2-oxoethyl]sulfanylacetic acid
CID 104569490
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanylacetic acid
CID 16795839
2-[2-(7-methyloctylamino)-2-oxoethyl]sulfanylacetic acid
CID 112683221
2-[[2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]acetyl]amino]acetic acid
CID 62635691
ethane;N-[2-[methyl(propan-2-yl)amino]ethyl]acetamide
CID 163258584
2-[2-(3-acetamidopropylamino)-2-oxoethyl]sulfanylacetic acid
CID 19593898
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799
3-amino-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]butanamide
CID 64679060
2-[2-[methyl(propan-2-yl)amino]ethylamino]-N-propylacetamide
CID 62642701

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 104569861) is 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid is CC(C)N(C)CCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is XMDFFHRYPMNARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-8(2)12(3)5-4-11-9(13)6-16-7-10(14)15/h8H,4-7H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 248.35 g/mol, XLogP of 0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[methyl(propan-2-yl)amino]ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).