2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid

C8H14FNO5S — CID 143663946

IUPAC2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid
SMILESNC(CC(OCCCSF)C(=O)O)C(=O)O
InChIInChI=1S/C8H14FNO5S/c9-16-3-1-2-15-6(8(13)14)4-5(10)7(11)12/h5-6H,1-4,10H2,(H,11,12)(H,13,14)
InChIKeyXKFOCBXSSAIJGC-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.27
Rot. Bonds9

About 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid

2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid (PubChem CID 143663946) has the molecular formula C8H14FNO5S and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid.

Molecular Properties

Compound Name2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid
PubChem CID143663946
Molecular FormulaC8H14FNO5S
Molecular Weight255.27 g/mol
Exact Mass255.06
IUPAC Name2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid
SMILESNC(CC(OCCCSF)C(=O)O)C(=O)O
InChIInChI=1S/C8H14FNO5S/c9-16-3-1-2-15-6(8(13)14)4-5(10)7(11)12/h5-6H,1-4,10H2,(H,11,12)(H,13,14)
InChIKeyXKFOCBXSSAIJGC-UHFFFAOYSA-N
XLogP0.27
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-(18F)fluoroethoxy)pentanedioic acid
CID 24984972
2,5-diamino-4-(3-fluoropropoxy)-5-oxopentanoic acid
CID 58185194
3-propan-2-yloxypropyl thiohypofluorite
CID 146245926
(2S)-2-amino-4-formyloxypentanedioic acid
CID 176766675
(2S)-2-amino-4,4-difluorobutanoic acid;hydrochloride
CID 87593555
(2S)-2-amino-3-aminosulfanylpropanoic acid
CID 175881815
(2R)-2-amino-3-aminosulfanylpropanoic acid
CID 102214571
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897
(2S,4S)-2,5-diamino-4-(18F)fluoropentanoic acid
CID 46207589
(2R)-2-amino-4-propoxypentanoic acid
CID 89091737
(2R)-2,5-diamino-4-fluoro-5-oxopentanoic acid
CID 87214948
2-(5-aminopentoxy)butanoic acid
CID 82352847

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid?
The IUPAC name of 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid (CID 143663946) is 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid.
What is the SMILES notation for 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid?
The canonical SMILES for 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid is NC(CC(OCCCSF)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid?
The InChIKey is XKFOCBXSSAIJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO5S/c9-16-3-1-2-15-6(8(13)14)4-5(10)7(11)12/h5-6H,1-4,10H2,(H,11,12)(H,13,14).
What are the key properties of 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid?
2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid has a molecular weight of 255.27 g/mol, XLogP of 0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-fluorosulfanylpropoxy)pentanedioic acid is sourced from PubChem (CID 143663946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).