(2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid

C8H18N2O3S — CID 25040331

IUPAC(2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid
SMILES[H]N=[S@@](=O)(CC[C@H](N)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C8H18N2O3S/c1-3-6(2)14(10,13)5-4-7(9)8(11)12/h6-7,10H,3-5,9H2,1-2H3,(H,11,12)/t6-,7-,14+/m0/s1
InChIKeyVUMWXROTBGPMMX-SLQXFBPESA-N
MW222.31 g/mol
LogP0.63
Rot. Bonds6

About (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid

(2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid (PubChem CID 25040331) has the molecular formula C8H18N2O3S and a molecular weight of 222.31 g/mol. Its IUPAC name is (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid
PubChem CID25040331
Molecular FormulaC8H18N2O3S
Molecular Weight222.31 g/mol
Exact Mass222.10
IUPAC Name(2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid
SMILES[H]N=[S@@](=O)(CC[C@H](N)C(=O)O)[C@@H](C)CC
InChIInChI=1S/C8H18N2O3S/c1-3-6(2)14(10,13)5-4-7(9)8(11)12/h6-7,10H,3-5,9H2,1-2H3,(H,11,12)/t6-,7-,14+/m0/s1
InChIKeyVUMWXROTBGPMMX-SLQXFBPESA-N
XLogP0.63
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid (CID 25040331) is (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid is [H]N=[S@@](=O)(CC[C@H](N)C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid?
The InChIKey is VUMWXROTBGPMMX-SLQXFBPESA-N. The full InChI is InChI=1S/C8H18N2O3S/c1-3-6(2)14(10,13)5-4-7(9)8(11)12/h6-7,10H,3-5,9H2,1-2H3,(H,11,12)/t6-,7-,14+/m0/s1.
What are the key properties of (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid has a molecular weight of 222.31 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[(2S)-butan-2-yl]sulfonimidoyl]butanoic acid is sourced from PubChem (CID 25040331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).