2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid

C11H17NO5S — CID 166142768

IUPAC2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid
SMILESCC(SC(=O)C1CCOCC1)C(=O)NCC(=O)O
InChIInChI=1S/C11H17NO5S/c1-7(10(15)12-6-9(13)14)18-11(16)8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyZQKWWNQQYJEFLK-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.26
Rot. Bonds5

About 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid

2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid (PubChem CID 166142768) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid
PubChem CID166142768
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid
SMILESCC(SC(=O)C1CCOCC1)C(=O)NCC(=O)O
InChIInChI=1S/C11H17NO5S/c1-7(10(15)12-6-9(13)14)18-11(16)8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14)
InChIKeyZQKWWNQQYJEFLK-UHFFFAOYSA-N
XLogP0.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-(oxan-2-ylsulfanyl)propanoic acid
CID 22809678
2-[2-(2-Ethylbutanoylsulfanyl)propanoylamino]acetic acid
CID 166142755
(2R)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid
CID 28777325
(2S)-4-methylsulfanyl-2-(oxane-4-carbonylamino)butanoic acid
CID 28777327
2-[2-[(1-Methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylacetic acid
CID 43092553
2-[[2-(2-Methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid
CID 43171206
4-(methylthio)-2-[(tetrahydro-2H-pyran-4-ylcarbonyl)amino]butanoic acid
CID 43209734
4-Methylsulfonyl-2-(oxane-4-carbonylamino)butanoic acid
CID 43209966
3-[2-[(1-Methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 43241072
Methyl 2-[[2-(2-hydroxyethylsulfanyl)acetyl]amino]-3-methylpentanoate
CID 43392515
(2S,3S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid
CID 61136538
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylpentanoic acid
CID 61173267

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid?
The IUPAC name of 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid (CID 166142768) is 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid.
What is the SMILES notation for 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid?
The canonical SMILES for 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid is CC(SC(=O)C1CCOCC1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid?
The InChIKey is ZQKWWNQQYJEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-7(10(15)12-6-9(13)14)18-11(16)8-2-4-17-5-3-8/h7-8H,2-6H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid?
2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid has a molecular weight of 275.33 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxane-4-carbonylsulfanyl)propanoylamino]acetic acid is sourced from PubChem (CID 166142768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).