(2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate

C13H14N2O2S — CID 7561905

IUPAC(2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate
SMILESCc1cc(SC[C@@H]([NH3+])C(=O)[O-])c2ccccc2n1
InChIInChI=1S/C13H14N2O2S/c1-8-6-12(18-7-10(14)13(16)17)9-4-2-3-5-11(9)15-8/h2-6,10H,7,14H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyLWGKQVFENFPTOH-SNVBAGLBSA-N
MW262.33 g/mol
LogP-0.00
Rot. Bonds4

About (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate

(2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate (PubChem CID 7561905) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate
PubChem CID7561905
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name(2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate
SMILESCc1cc(SC[C@@H]([NH3+])C(=O)[O-])c2ccccc2n1
InChIInChI=1S/C13H14N2O2S/c1-8-6-12(18-7-10(14)13(16)17)9-4-2-3-5-11(9)15-8/h2-6,10H,7,14H2,1H3,(H,16,17)/t10-/m1/s1
InChIKeyLWGKQVFENFPTOH-SNVBAGLBSA-N
XLogP-0.00
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 2-amino-3-(6-bromo-2-methylquinolin-4-yl)sulfanylpropanoate
CID 23698162
4-(3-fluoropropylsulfanyl)-2-methylquinoline
CID 154779880
2-(2-methylquinolin-4-yl)acetic acid
CID 79019861
4-(2-methylquinolin-4-yl)sulfanylbenzoic acid
CID 43525434
2-ethyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 102319888
2-[(2-methylquinolin-4-yl)amino]propanoic acid
CID 43525417
3-methyl-1-(2-methylquinolin-4-yl)butan-1-one
CID 105077594
3-(2-methylquinolin-4-yl)-2-sulfanylpropanoic acid
CID 79235361
2-(2-methylquinolin-4-yl)sulfanyl-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5410271
N-[(E)-(4-bromo-3-methoxyphenyl)methylideneamino]-2-(2-methylquinolin-4-yl)sulfanylacetamide
CID 44538165
N,2-dimethyl-N-(2-methylpropyl)quinoline-4-carboxamide
CID 134005837
4-(2-methylquinolin-4-yl)sulfanylaniline
CID 20971546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate (CID 7561905) is (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate is Cc1cc(SC[C@@H]([NH3+])C(=O)[O-])c2ccccc2n1.
What is the InChIKey of (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate?
The InChIKey is LWGKQVFENFPTOH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-8-6-12(18-7-10(14)13(16)17)9-4-2-3-5-11(9)15-8/h2-6,10H,7,14H2,1H3,(H,16,17)/t10-/m1/s1.
What are the key properties of (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate?
(2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate has a molecular weight of 262.33 g/mol, XLogP of -0.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(2-methylquinolin-4-yl)sulfanylpropanoate is sourced from PubChem (CID 7561905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).