2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid

C13H23NO4S — CID 65161333

IUPAC2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid
SMILESCC(=O)NC(CCSCCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-10(15)14-12(13(16)17)6-9-19-8-3-5-11-4-2-7-18-11/h11-12H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyQERXFTCSSYQUSV-UHFFFAOYSA-N
MW289.40 g/mol
LogP1.66
Rot. Bonds9

About 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid

2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid (PubChem CID 65161333) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid
PubChem CID65161333
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid
SMILESCC(=O)NC(CCSCCCC1CCCO1)C(=O)O
InChIInChI=1S/C13H23NO4S/c1-10(15)14-12(13(16)17)6-9-19-8-3-5-11-4-2-7-18-11/h11-12H,2-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyQERXFTCSSYQUSV-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.66
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-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 113326445
2-acetamido-3-[ethyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 64582510
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
4-methyl-2-[3-(oxolan-2-yl)propylamino]pentanoic acid
CID 65162090
2,3-dimethyl-6-(oxolan-2-yl)hexanoic acid
CID 81007927
2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
CID 19959632
4-methylsulfanyl-2-(oxan-2-ylmethylcarbamoylamino)butanoic acid
CID 54940444
(2S)-2-amino-5-(oxolan-2-yl)pentanoic acid
CID 106702722
2-[5-[4-(oxolan-2-yl)butylsulfanyl]pentyl]oxolane
CID 57157104
4-methylsulfanyl-2-[[(2S)-oxolane-2-carbonyl]amino]butanoic acid
CID 104855478
4-methoxy-2-[2-(oxolan-2-yl)ethylcarbamoylamino]butanoic acid
CID 62474156
(2R)-5-methoxy-5-oxo-2-[2-(oxolan-2-yl)ethylcarbamoylamino]pentanoic acid
CID 107827192

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid?
The IUPAC name of 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid (CID 65161333) is 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid.
What is the SMILES notation for 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid?
The canonical SMILES for 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid is CC(=O)NC(CCSCCCC1CCCO1)C(=O)O.
What is the InChIKey of 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid?
The InChIKey is QERXFTCSSYQUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-10(15)14-12(13(16)17)6-9-19-8-3-5-11-4-2-7-18-11/h11-12H,2-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid?
2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid has a molecular weight of 289.40 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[3-(oxolan-2-yl)propylsulfanyl]butanoic acid is sourced from PubChem (CID 65161333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).