(2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid

C9H20N2O3S — CID 22858030

IUPAC(2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid
SMILES[H]N=S(=O)(CCCC)CC[C@](C)(N)C(=O)O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-15(11,14)7-5-9(2,10)8(12)13/h11H,3-7,10H2,1-2H3,(H,12,13)/t9-,15?/m0/s1
InChIKeyZLJCNJWPKQEKDD-HJULIUOESA-N
MW236.34 g/mol
LogP1.03
Rot. Bonds7

About (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid

(2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid (PubChem CID 22858030) has the molecular formula C9H20N2O3S and a molecular weight of 236.34 g/mol. Its IUPAC name is (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid
PubChem CID22858030
Molecular FormulaC9H20N2O3S
Molecular Weight236.34 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid
SMILES[H]N=S(=O)(CCCC)CC[C@](C)(N)C(=O)O
InChIInChI=1S/C9H20N2O3S/c1-3-4-6-15(11,14)7-5-9(2,10)8(12)13/h11H,3-7,10H2,1-2H3,(H,12,13)/t9-,15?/m0/s1
InChIKeyZLJCNJWPKQEKDD-HJULIUOESA-N
XLogP1.03
TPSA104.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

DL-Buthionine-(S,R)-sulfoximine
CID 119565
2-amino-4-(S-butylsulfonimidoyl)butanoic acid
CID 21157
CID 25044798
CID 25044798
Lopac-B-2515
CID 25043518
CID 24937910
CID 24937910
2-[[(3-Amino-3-carboxypropyl)sulfonimidoyl]methyl]butanoic acid
CID 44281529
Prothionine sulfoximine
CID 25045059
2-Ethylmethionine sulfoximine
CID 25047483
2-Amino-4-(butan-2-ylsulfonimidoyl)butanoic acid
CID 20056911
D-Buthionine-(S,R)-sulfoximine
CID 6603737
DL-Buthionine sulfoximine
CID 25040331
(2S)-2-amino-4-[(3-fluoro-3-methylbutyl)sulfonimidoyl]butanoic acid
CID 170769722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid (CID 22858030) is (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid is [H]N=S(=O)(CCCC)CC[C@](C)(N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid?
The InChIKey is ZLJCNJWPKQEKDD-HJULIUOESA-N. The full InChI is InChI=1S/C9H20N2O3S/c1-3-4-6-15(11,14)7-5-9(2,10)8(12)13/h11H,3-7,10H2,1-2H3,(H,12,13)/t9-,15?/m0/s1.
What are the key properties of (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid?
(2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid has a molecular weight of 236.34 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(butylsulfonimidoyl)-2-methylbutanoic acid is sourced from PubChem (CID 22858030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).