2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid

C9H18N2O3S — CID 104570155

IUPAC2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCNCCCN(C)C(=O)CSCC(=O)O
InChIInChI=1S/C9H18N2O3S/c1-10-4-3-5-11(2)8(12)6-15-7-9(13)14/h10H,3-7H2,1-2H3,(H,13,14)
InChIKeyJUBASEWSQDMWMW-UHFFFAOYSA-N
MW234.32 g/mol
LogP-0.13
Rot. Bonds8

About 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104570155) has the molecular formula C9H18N2O3S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104570155
Molecular FormulaC9H18N2O3S
Molecular Weight234.32 g/mol
Exact Mass234.10
IUPAC Name2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCNCCCN(C)C(=O)CSCC(=O)O
InChIInChI=1S/C9H18N2O3S/c1-10-4-3-5-11(2)8(12)6-15-7-9(13)14/h10H,3-7H2,1-2H3,(H,13,14)
InChIKeyJUBASEWSQDMWMW-UHFFFAOYSA-N
XLogP-0.13
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 5-0.13
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(propyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569016
2-[2-[3-methoxypropyl(methyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104569893
methyl-[3-(methylamino)propyl]carbamic acid
CID 18404327
N-methyl-N-[3-(methylamino)propyl]acetamide
CID 23084468
8-[methyl-[4-(methylamino)butanoyl]amino]octanoic acid
CID 156569276
2-[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 43238259
2-hydroxy-N-methyl-N-[2-(methylamino)ethyl]acetamide
CID 87509746
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
CID 115731280
methyl 2-[methyl-[3-(methylamino)propyl]amino]-2-oxoacetate
CID 112617466
2,2-difluoro-N-methyl-N-[3-(methylamino)propyl]acetamide
CID 103514245
4-[methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]butanoic acid
CID 115596389
(2R)-4-amino-2-[[methyl-[3-(methylamino)propyl]carbamoyl]amino]-4-oxobutanoic acid
CID 107828446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid (CID 104570155) is 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid is CNCCCN(C)C(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is JUBASEWSQDMWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S/c1-10-4-3-5-11(2)8(12)6-15-7-9(13)14/h10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 234.32 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[3-(methylamino)propyl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104570155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).