(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate

C8H16N2O4S — CID 7021867

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyPBUXMVYWOSKHMF-WDSKDSINSA-N
MW236.29 g/mol
LogP-3.42
Rot. Bonds7

About (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate

(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 7021867) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID7021867
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-]
InChIInChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1
InChIKeyPBUXMVYWOSKHMF-WDSKDSINSA-N
XLogP-3.42
TPSA117.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-3.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate (CID 7021867) is (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@@H]([NH3+])CO)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is PBUXMVYWOSKHMF-WDSKDSINSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-15-3-2-6(8(13)14)10-7(12)5(9)4-11/h5-6,11H,2-4,9H2,1H3,(H,10,12)(H,13,14)/t5-,6-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 236.29 g/mol, XLogP of -3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-azaniumyl-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7021867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).