2-amino-4-fluoro-4-(thian-4-yl)butanoic acid

C9H16FNO2S — CID 105477656

IUPAC2-amino-4-fluoro-4-(thian-4-yl)butanoic acid
SMILESNC(CC(F)C1CCSCC1)C(=O)O
InChIInChI=1S/C9H16FNO2S/c10-7(5-8(11)9(12)13)6-1-3-14-4-2-6/h6-8H,1-5,11H2,(H,12,13)
InChIKeyPAIORNWZWJRQBW-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.27
Rot. Bonds4

About 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid

2-amino-4-fluoro-4-(thian-4-yl)butanoic acid (PubChem CID 105477656) has the molecular formula C9H16FNO2S and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-4-(thian-4-yl)butanoic acid
PubChem CID105477656
Molecular FormulaC9H16FNO2S
Molecular Weight221.30 g/mol
Exact Mass221.09
IUPAC Name2-amino-4-fluoro-4-(thian-4-yl)butanoic acid
SMILESNC(CC(F)C1CCSCC1)C(=O)O
InChIInChI=1S/C9H16FNO2S/c10-7(5-8(11)9(12)13)6-1-3-14-4-2-6/h6-8H,1-5,11H2,(H,12,13)
InChIKeyPAIORNWZWJRQBW-UHFFFAOYSA-N
XLogP1.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-7-[(3S)-3-amino-3-carboxypropyl]sulfanyl-5-methylheptanoic acid
CID 60199955
2-amino-7-[(3S)-3-amino-3-carboxypropyl]sulfanyl-5,5-dimethylheptanoic acid
CID 60200112
2-Amino-7-(3-amino-3-carboxypropyl)sulfanyl-5-methylheptanoic acid
CID 72680756
2-amino-7-[(3S)-3-amino-3-carboxypropyl]sulfanyl-5-methylheptanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 60200271
2-Amino-3-fluoro-3-(thian-4-yl)propanoic acid
CID 105460346
2-Amino-3,3-difluoro-3-(thian-4-yl)propanoic acid
CID 105482933
2-Amino-3-(1,1-dioxothian-4-yl)-3-fluoropropanoic acid
CID 105501248
2-Amino-4,4-difluoro-4-(thian-4-yl)butanoic acid
CID 105501385
2-Amino-4-(1,1-dioxothian-4-yl)-4-fluorobutanoic acid
CID 105509976
Methyl 2-amino-4,4-difluoro-4-(thian-4-yl)butanoate
CID 105509988
2-Amino-3-methyl-3-propylsulfanylnonanoic acid
CID 9899924
2-Amino-3-ethylsulfanyl-3-methylnonanoic acid
CID 9921220

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid?
The IUPAC name of 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid (CID 105477656) is 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid.
What is the SMILES notation for 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid?
The canonical SMILES for 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid is NC(CC(F)C1CCSCC1)C(=O)O.
What is the InChIKey of 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid?
The InChIKey is PAIORNWZWJRQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16FNO2S/c10-7(5-8(11)9(12)13)6-1-3-14-4-2-6/h6-8H,1-5,11H2,(H,12,13).
What are the key properties of 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid?
2-amino-4-fluoro-4-(thian-4-yl)butanoic acid has a molecular weight of 221.30 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-4-(thian-4-yl)butanoic acid is sourced from PubChem (CID 105477656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).