(2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate

C8H16N2O3S — CID 7009580

IUPAC(2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate
SMILESCSCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyJHKXZYLNVJRAAJ-WDSKDSINSA-N
MW220.29 g/mol
LogP-2.40
Rot. Bonds6

About (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate

(2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate (PubChem CID 7009580) has the molecular formula C8H16N2O3S and a molecular weight of 220.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate
PubChem CID7009580
Molecular FormulaC8H16N2O3S
Molecular Weight220.29 g/mol
Exact Mass220.09
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate
SMILESCSCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]
InChIInChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyJHKXZYLNVJRAAJ-WDSKDSINSA-N
XLogP-2.40
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 5-2.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate (CID 7009580) is (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate is CSCC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate?
The InChIKey is JHKXZYLNVJRAAJ-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate?
(2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate has a molecular weight of 220.29 g/mol, XLogP of -2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-4-methylsulfanylbutanoyl]amino]propanoate is sourced from PubChem (CID 7009580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).