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

C15H17FN2O2S — CID 106442635

IUPAC(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(F)cc2cccnc12)[C@H](N)C(=O)O
InChIInChI=1S/C15H17FN2O2S/c1-15(2,13(17)14(19)20)21-8-10-7-11(16)6-9-4-3-5-18-12(9)10/h3-7,13H,8,17H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeySZAFLYHUFQMQFI-CYBMUJFWSA-N
MW308.38 g/mol
LogP2.80
Rot. Bonds5

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

(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106442635) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106442635
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(F)cc2cccnc12)[C@H](N)C(=O)O
InChIInChI=1S/C15H17FN2O2S/c1-15(2,13(17)14(19)20)21-8-10-7-11(16)6-9-4-3-5-18-12(9)10/h3-7,13H,8,17H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeySZAFLYHUFQMQFI-CYBMUJFWSA-N
XLogP2.80
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
CID 61141175
(2S)-2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443722
(2S)-2-amino-3-methyl-3-[(3-methyl-2-pyridinyl)methylsulfanyl]butanoic acid
CID 106443701
(2R)-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propane-1,2-diol
CID 97079677
(2S)-2-amino-3-[(2-bromo-3-fluorophenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443915
2-[(6-fluoroquinolin-8-yl)methylsulfanyl]aniline
CID 43249014
3-(6-fluoroquinolin-8-yl)propan-1-amine
CID 82576719
(2R)-2-amino-3-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfanyl]butanoic acid
CID 106442601
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359
(2S)-2-amino-3-methyl-3-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butanoic acid
CID 106443604
1-(6-fluoroquinolin-8-yl)-N-methylmethanamine
CID 115697313
N-[(6-fluoroquinolin-8-yl)methyl]propan-2-amine
CID 115697277

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid (CID 106442635) is (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1cc(F)cc2cccnc12)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is SZAFLYHUFQMQFI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-15(2,13(17)14(19)20)21-8-10-7-11(16)6-9-4-3-5-18-12(9)10/h3-7,13H,8,17H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid?
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 308.38 g/mol, XLogP of 2.80, 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]-3-methylbutanoic acid is sourced from PubChem (CID 106442635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).