(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid

C13H13FN2O2S — CID 61141175

IUPAC(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1cc(F)cc2cccnc12)C(=O)O
InChIInChI=1S/C13H13FN2O2S/c14-10-4-8-2-1-3-16-12(8)9(5-10)6-19-7-11(15)13(17)18/h1-5,11H,6-7,15H2,(H,17,18)/t11-/m0/s1
InChIKeyPGCOTRJFPPRMJX-NSHDSACASA-N
MW280.32 g/mol
LogP2.02
Rot. Bonds5

About (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid (PubChem CID 61141175) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
PubChem CID61141175
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCc1cc(F)cc2cccnc12)C(=O)O
InChIInChI=1S/C13H13FN2O2S/c14-10-4-8-2-1-3-16-12(8)9(5-10)6-19-7-11(15)13(17)18/h1-5,11H,6-7,15H2,(H,17,18)/t11-/m0/s1
InChIKeyPGCOTRJFPPRMJX-NSHDSACASA-N
XLogP2.02
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
CID 106442635
(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
CID 97079677
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014
N-[2-(4-fluorophenyl)ethyl]-2-[(6-fluoroquinolin-8-yl)methylsulfanyl]acetamide
CID 87033588
8-(azetidin-3-ylmethylsulfanylmethyl)-6-fluoroquinoline
CID 66289908
3-(6-fluoroquinolin-8-yl)propan-1-amine
CID 82576719
(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid
CID 64769673
(2S)-2-amino-3-(quinolin-4-ylmethylsulfanyl)propanoic acid
CID 107773149
2-[(6-fluoroquinolin-8-yl)methylsulfanylmethyl]-3-methylquinoxaline
CID 112819129
(2R)-2-amino-3-[(3-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 102846920
(2S)-2-amino-3-(quinolin-3-ylmethylsulfanyl)propanoic acid
CID 114203513
1-(quinolin-8-ylmethylsulfanyl)butan-2-amine
CID 66227986

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid (CID 61141175) is (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid is N[C@@H](CSCc1cc(F)cc2cccnc12)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?
The InChIKey is PGCOTRJFPPRMJX-NSHDSACASA-N. The full InChI is InChI=1S/C13H13FN2O2S/c14-10-4-8-2-1-3-16-12(8)9(5-10)6-19-7-11(15)13(17)18/h1-5,11H,6-7,15H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 61141175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).