(3S)-3-azaniumyl-5-methylsulfanylpentanoate

C6H13NO2S — CID 7014915

IUPAC(3S)-3-azaniumyl-5-methylsulfanylpentanoate
SMILESCSCC[C@@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
InChIKeyQWVNCDVONVDGDV-RXMQYKEDSA-N
MW163.24 g/mol
LogP-1.51
Rot. Bonds5

About (3S)-3-azaniumyl-5-methylsulfanylpentanoate

(3S)-3-azaniumyl-5-methylsulfanylpentanoate (PubChem CID 7014915) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (3S)-3-azaniumyl-5-methylsulfanylpentanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-5-methylsulfanylpentanoate
PubChem CID7014915
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(3S)-3-azaniumyl-5-methylsulfanylpentanoate
SMILESCSCC[C@@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1
InChIKeyQWVNCDVONVDGDV-RXMQYKEDSA-N
XLogP-1.51
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-azaniumyl-4-methylsulfanylbutanoate
CID 5255805
3-azaniumylnonanoate
CID 78263534
(3S)-3-azaniumyl-5-methylhexanoate
CID 6934241
disodium bis((2S)-2-amino-4-methylsulfanylbutanoate)
CID 142741182
tris(2-amino-4-methylsulfanylbutanoate);chromium(3+)
CID 71661183
2-amino-4-methylsulfanylbutanoate;hydron
CID 135373086
CID 172908207
CID 172908207
[(1S)-1-carboxy-3-methylsulfanylpropyl]azanium;2,2,2-trichloroacetate
CID 139065702
2-[[2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetate
CID 7019094
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
magnesium bis((2S)-2-(hydroxyamino)-4-methylsulfanylbutanoate)
CID 141025880

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-5-methylsulfanylpentanoate?
The IUPAC name of (3S)-3-azaniumyl-5-methylsulfanylpentanoate (CID 7014915) is (3S)-3-azaniumyl-5-methylsulfanylpentanoate.
What is the SMILES notation for (3S)-3-azaniumyl-5-methylsulfanylpentanoate?
The canonical SMILES for (3S)-3-azaniumyl-5-methylsulfanylpentanoate is CSCC[C@@H]([NH3+])CC(=O)[O-].
What is the InChIKey of (3S)-3-azaniumyl-5-methylsulfanylpentanoate?
The InChIKey is QWVNCDVONVDGDV-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1.
What are the key properties of (3S)-3-azaniumyl-5-methylsulfanylpentanoate?
(3S)-3-azaniumyl-5-methylsulfanylpentanoate has a molecular weight of 163.24 g/mol, XLogP of -1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-5-methylsulfanylpentanoate is sourced from PubChem (CID 7014915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).