(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate

C14H22N2O4S — CID 139060676

IUPAC(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
SMILESCSCC[C@@H]([NH3+])C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H11NO2.C5H11NO2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6,10H2,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t8-;4-/m01/s1
InChIKeyGQYAUZAWKROOLF-ISITULPFSA-N
MW314.41 g/mol
LogP-3.31
Rot. Bonds7

About (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate

(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate (PubChem CID 139060676) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
PubChem CID139060676
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate
SMILESCSCC[C@@H]([NH3+])C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C9H11NO2.C5H11NO2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6,10H2,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t8-;4-/m01/s1
InChIKeyGQYAUZAWKROOLF-ISITULPFSA-N
XLogP-3.31
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-3.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-azaniumyl-3-phenylpropanoate
CID 6925665
(2R)-2-[[(2R)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 36688527
2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
(2R)-2-azaniumyl-5-phenylpentanoate
CID 6993755
(2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate;hydrogen peroxide
CID 139195737
2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-azaniumyl-3-[4-(hydroxymethyl)phenyl]propanoate
CID 7085768
(2S)-2-azaniumyl-3-[4-(2-oxopropyl)phenyl]propanoate
CID 59658366
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282514
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
(2R)-2-azaniumyl-3-(4-iodophenyl)propanoate
CID 7047041

Frequently Asked Questions

What is the IUPAC name of (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate?
The IUPAC name of (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate (CID 139060676) is (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate?
The canonical SMILES for (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate is CSCC[C@@H]([NH3+])C(=O)[O-].[NH3+][C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate?
The InChIKey is GQYAUZAWKROOLF-ISITULPFSA-N. The full InChI is InChI=1S/C9H11NO2.C5H11NO2S/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-9-3-2-4(6)5(7)8/h1-5,8H,6,10H2,(H,11,12);4H,2-3,6H2,1H3,(H,7,8)/t8-;4-/m01/s1.
What are the key properties of (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate?
(2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate has a molecular weight of 314.41 g/mol, XLogP of -3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azaniumyl-4-methylsulfanylbutanoate;(2S)-2-azaniumyl-3-phenylpropanoate is sourced from PubChem (CID 139060676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).