(2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid

C11H22N2O4S — CID 170770363

IUPAC(2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCCC1(C)COC1)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-11(7-17-8-11)4-2-5-18(13,16)6-3-9(12)10(14)15/h9,13H,2-8,12H2,1H3,(H,14,15)/t9-,18?/m0/s1
InChIKeyIVVJUHNYZYXESZ-JUGYALQGSA-N
MW278.37 g/mol
LogP0.65
Rot. Bonds8

About (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid

(2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid (PubChem CID 170770363) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid
PubChem CID170770363
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name(2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid
SMILES[H]N=S(=O)(CCCC1(C)COC1)CC[C@H](N)C(=O)O
InChIInChI=1S/C11H22N2O4S/c1-11(7-17-8-11)4-2-5-18(13,16)6-3-9(12)10(14)15/h9,13H,2-8,12H2,1H3,(H,14,15)/t9-,18?/m0/s1
InChIKeyIVVJUHNYZYXESZ-JUGYALQGSA-N
XLogP0.65
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-4-(4,4-difluorobutylsulfonimidoyl)butanoic acid
CID 170770456
(2S)-2-amino-4-[[(3S)-4,4,4-trifluoro-3-methylbutyl]sulfonimidoyl]butanoic acid
CID 170769810
(2S)-2-amino-4-[2-[(1R,3S,5R)-2-hydroxy-3-methyl-2-bicyclo[3.2.1]octanyl]ethylsulfonimidoyl]butanoic acid
CID 174248211
(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,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
ethyl (2S)-2-amino-4-(butylsulfonimidoyl)butanoate
CID 170769855
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-amino-5-methoxypentanoic acid
CID 18361135
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
(2S)-2-aminohexanoic acid;dihydrochloride
CID 142770522

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid (CID 170770363) is (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid is [H]N=S(=O)(CCCC1(C)COC1)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid?
The InChIKey is IVVJUHNYZYXESZ-JUGYALQGSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(7-17-8-11)4-2-5-18(13,16)6-3-9(12)10(14)15/h9,13H,2-8,12H2,1H3,(H,14,15)/t9-,18?/m0/s1.
What are the key properties of (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid?
(2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.65, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[3-(3-methyloxetan-3-yl)propylsulfonimidoyl]butanoic acid is sourced from PubChem (CID 170770363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).