(2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate

C13H14N2O2S — CID 28776480

IUPAC(2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate
SMILES[NH3+][C@@H](CSCc1ccc2ncccc2c1)C(=O)[O-]
InChIInChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-9-3-4-12-10(6-9)2-1-5-15-12/h1-6,11H,7-8,14H2,(H,16,17)/t11-/m0/s1
InChIKeyQMZRRSBKYWJTDS-NSHDSACASA-N
MW262.33 g/mol
LogP-0.17
Rot. Bonds5

About (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate

(2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate (PubChem CID 28776480) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate
PubChem CID28776480
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate
SMILES[NH3+][C@@H](CSCc1ccc2ncccc2c1)C(=O)[O-]
InChIInChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-9-3-4-12-10(6-9)2-1-5-15-12/h1-6,11H,7-8,14H2,(H,16,17)/t11-/m0/s1
InChIKeyQMZRRSBKYWJTDS-NSHDSACASA-N
XLogP-0.17
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(quinolin-6-ylmethylsulfanyl)propan-1-ol
CID 66105584
2-methyl-1-(quinolin-6-ylmethylsulfanyl)propan-2-amine
CID 66222730
2-[1-(quinolin-6-ylmethylsulfanylmethyl)cyclopropyl]acetic acid
CID 65441723
6-(2-methoxyethylsulfanylmethyl)quinoline
CID 136532204
6-(2-chloroethyl)quinoline
CID 53404433
2,2-dimethyl-N-(quinolin-6-ylmethyl)propanamide
CID 110470774
3-(quinolin-6-ylmethoxy)pyridine-2-carboxylic acid
CID 61380083
ethyl 2-oxo-3-quinolin-6-ylpropanoate
CID 170993998
3,5-difluoro-4-(quinolin-6-ylmethylsulfanyl)aniline
CID 61359856
(2S)-2-amino-3-(quinolin-3-ylmethylsulfanyl)propanoic acid
CID 114203513
4-(quinolin-6-ylmethylsulfanyl)pyridin-3-amine
CID 43300080
1-(quinolin-6-ylmethyl)cyclopropane-1-carboxylic acid
CID 79425635

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate?
The IUPAC name of (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate (CID 28776480) is (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate.
What is the SMILES notation for (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate?
The canonical SMILES for (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate is [NH3+][C@@H](CSCc1ccc2ncccc2c1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate?
The InChIKey is QMZRRSBKYWJTDS-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O2S/c14-11(13(16)17)8-18-7-9-3-4-12-10(6-9)2-1-5-15-12/h1-6,11H,7-8,14H2,(H,16,17)/t11-/m0/s1.
What are the key properties of (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate?
(2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate has a molecular weight of 262.33 g/mol, XLogP of -0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-3-(quinolin-6-ylmethylsulfanyl)propanoate is sourced from PubChem (CID 28776480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).