2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid

C7H13NO3S — CID 63892860

IUPAC2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
SMILESCNC(=O)CCCSCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-8-6(9)3-2-4-12-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyITODFFNVEHOBDX-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.33
Rot. Bonds6

About 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid

2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid (PubChem CID 63892860) has the molecular formula C7H13NO3S and a molecular weight of 191.25 g/mol. Its IUPAC name is 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
PubChem CID63892860
Molecular FormulaC7H13NO3S
Molecular Weight191.25 g/mol
Exact Mass191.06
IUPAC Name2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid
SMILESCNC(=O)CCCSCC(=O)O
InChIInChI=1S/C7H13NO3S/c1-8-6(9)3-2-4-12-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyITODFFNVEHOBDX-UHFFFAOYSA-N
XLogP0.33
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(methylamino)-2-oxoethyl]sulfanylhexanoic acid
CID 58195803
2-[2-[[3-(methylamino)-3-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 104569799
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
6-(methylamino)-6-oxohexanoic acid;pentanedioic acid
CID 175448112
2-[3-[3-[3-(carboxymethylsulfanyl)propylsulfanyl]propylsulfanyl]propylsulfanyl]acetic acid;rhodium-105(3+)
CID 10457749
N,N'-dimethylheptanediamide
CID 15166696
2-[4-(3-methylanilino)-4-oxobutyl]sulfanylacetic acid
CID 43352223
[[2-[3-(methylamino)-3-oxopropyl]sulfanylacetyl]amino]iodanium
CID 146747636
2-(6-octylsulfanylhexylsulfanyl)acetic acid
CID 102095686
2-[3-(ethylideneamino)propylsulfanyl]acetic acid
CID 159741666
6-(methylamino)-2,6-dioxohexanoic acid
CID 123522335
2-[2-(methylcarbamoylamino)-2-oxoethyl]sulfanylacetic acid
CID 43091420

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid?
The IUPAC name of 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid (CID 63892860) is 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid is CNC(=O)CCCSCC(=O)O.
What is the InChIKey of 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid?
The InChIKey is ITODFFNVEHOBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3S/c1-8-6(9)3-2-4-12-5-7(10)11/h2-5H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid?
2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid has a molecular weight of 191.25 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-4-oxobutyl]sulfanylacetic acid is sourced from PubChem (CID 63892860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).