(2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid

C15H28N2O4S — CID 174248211

IUPAC(2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC1(O)[C@@H]2CC[C@@H](C2)C[C@@H]1C
InChIInChI=1S/C15H28N2O4S/c1-10-8-11-2-3-12(9-11)15(10,20)5-7-22(17,21)6-4-13(16)14(18)19/h10-13,17,20H,2-9,16H2,1H3,(H,18,19)/t10-,11+,12+,13-,15?,22?/m0/s1
InChIKeyPUAZZNCRUZFQRS-PILMEHNNSA-N
MW332.47 g/mol
LogP1.41
Rot. Bonds7

About (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid

(2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid (PubChem CID 174248211) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid
PubChem CID174248211
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name(2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CC[C@H](N)C(=O)O)CCC1(O)[C@@H]2CC[C@@H](C2)C[C@@H]1C
InChIInChI=1S/C15H28N2O4S/c1-10-8-11-2-3-12(9-11)15(10,20)5-7-22(17,21)6-4-13(16)14(18)19/h10-13,17,20H,2-9,16H2,1H3,(H,18,19)/t10-,11+,12+,13-,15?,22?/m0/s1
InChIKeyPUAZZNCRUZFQRS-PILMEHNNSA-N
XLogP1.41
TPSA124.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid
CID 170770363
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 170769810
(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid
CID 170770456
2-(hydroxymethyl)-3-methylbicyclo[3.3.1]nonan-2-ol
CID 138625675
(2S)-2-amino-4-[[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl]sulfonimidoyl]butanoic acid
CID 168879912
(2S)-2-amino-4-(3,3,4,4,4-pentafluorobutylsulfonimidoyl)butanoic acid
CID 168879929
(2S)-2-amino-3-(4-methylcyclohexyl)propanoic acid
CID 59382839
2-(hydroxymethyl)-3,7-dimethylbicyclo[3.3.1]nonan-2-ol
CID 123715337
2-amino-3-(5-methyl-2-oxocyclohexyl)propanoic acid
CID 123873971
2-amino-4-(2-ethyl-5-methylpyrrolidin-1-yl)butanoic acid
CID 83221433
2-amino-2-hydroxyacetic acid;methylcyclopropane
CID 67301072
1,1-difluoro-2-(6-hydroxy-7-methyl-6-propylbicyclo[3.3.1]nonane-3-carbonyl)oxyethanesulfonic acid
CID 155094495

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid (CID 174248211) is (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid is [H]N=S(=O)(CC[C@H](N)C(=O)O)CCC1(O)[C@@H]2CC[C@@H](C2)C[C@@H]1C.
What is the InChIKey of (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid?
The InChIKey is PUAZZNCRUZFQRS-PILMEHNNSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-10-8-11-2-3-12(9-11)15(10,20)5-7-22(17,21)6-4-13(16)14(18)19/h10-13,17,20H,2-9,16H2,1H3,(H,18,19)/t10-,11+,12+,13-,15?,22?/m0/s1.
What are the key properties of (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid has a molecular weight of 332.47 g/mol, XLogP of 1.41, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid is sourced from PubChem (CID 174248211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).