3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid

C10H17NO4S — CID 43237289

IUPAC3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NCC1CCCO1
InChIInChI=1S/C10H17NO4S/c12-9(7-16-5-3-10(13)14)11-6-8-2-1-4-15-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyFYHFJFLAOLPWLA-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.49
Rot. Bonds7

About 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid

3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid (PubChem CID 43237289) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid
PubChem CID43237289
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid
SMILESO=C(O)CCSCC(=O)NCC1CCCO1
InChIInChI=1S/C10H17NO4S/c12-9(7-16-5-3-10(13)14)11-6-8-2-1-4-15-8/h8H,1-7H2,(H,11,12)(H,13,14)
InChIKeyFYHFJFLAOLPWLA-UHFFFAOYSA-N
XLogP0.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.49
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

6-oxo-6-(oxolan-2-ylmethylamino)hexanoic acid
CID 43529693
2-methylsulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 51109505
6-(oxan-2-ylmethylamino)-6-oxohexanoic acid
CID 55014045
N-(oxolan-2-ylmethyl)-2-(trifluoromethylsulfanyl)acetamide
CID 51078872
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
oxalic acid;N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 175652932
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
2-[carboxymethyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]acetic acid
CID 63646322
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606
N'-(oxolan-2-ylmethyl)-N-prop-2-enylbutanediamide
CID 51362590
2-chloro-N-(oxolan-2-ylmethyl)acetamide;hydrochloride
CID 143235594

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid (CID 43237289) is 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid is O=C(O)CCSCC(=O)NCC1CCCO1.
What is the InChIKey of 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid?
The InChIKey is FYHFJFLAOLPWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c12-9(7-16-5-3-10(13)14)11-6-8-2-1-4-15-8/h8H,1-7H2,(H,11,12)(H,13,14).
What are the key properties of 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid?
3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid has a molecular weight of 247.32 g/mol, XLogP of 0.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).