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

C10H20N2O3S — CID 6993038

IUPAC(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-]
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyYSGSDAIMSCVPHG-YUMQZZPRSA-N
MW248.35 g/mol
LogP-1.76
Rot. Bonds7

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

(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 6993038) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate
PubChem CID6993038
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-]
InChIInChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKeyYSGSDAIMSCVPHG-YUMQZZPRSA-N
XLogP-1.76
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 5-1.76
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-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate (CID 6993038) is (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is YSGSDAIMSCVPHG-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-6(2)8(11)9(13)12-7(10(14)15)4-5-16-3/h6-8H,4-5,11H2,1-3H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate?
(2S)-2-[[(2S)-2-azaniumyl-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 248.35 g/mol, XLogP of -1.76, 7 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-3-methylbutanoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 6993038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).