[(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium

C13H23N4O4S+ — CID 118300722

IUPAC[(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium
SMILESCC(=O)[C@H](Cc1cnc(S(=O)CC(N)C(=O)O)[nH]1)[N+](C)(C)C
InChIInChI=1S/C13H22N4O4S/c1-8(18)11(17(2,3)4)5-9-6-15-13(16-9)22(21)7-10(14)12(19)20/h6,10-11H,5,7,14H2,1-4H3,(H-,15,16,19,20)/p+1/t10?,11-,22?/m0/s1
InChIKeyOATAEJVXHJALSY-BCHUWMMESA-O
MW331.42 g/mol
LogP-0.86
Rot. Bonds8

About [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium

[(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium (PubChem CID 118300722) has the molecular formula C13H23N4O4S+ and a molecular weight of 331.42 g/mol. Its IUPAC name is [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium
PubChem CID118300722
Molecular FormulaC13H23N4O4S+
Molecular Weight331.42 g/mol
Exact Mass331.14
IUPAC Name[(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium
SMILESCC(=O)[C@H](Cc1cnc(S(=O)CC(N)C(=O)O)[nH]1)[N+](C)(C)C
InChIInChI=1S/C13H22N4O4S/c1-8(18)11(17(2,3)4)5-9-6-15-13(16-9)22(21)7-10(14)12(19)20/h6,10-11H,5,7,14H2,1-4H3,(H-,15,16,19,20)/p+1/t10?,11-,22?/m0/s1
InChIKeyOATAEJVXHJALSY-BCHUWMMESA-O
XLogP-0.86
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate
CID 154731275
CID 137098625
CID 137098625
2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
CID 173388857
2-amino-3-(2-dodecanoyl-1H-imidazol-5-yl)propanoic acid
CID 143369029
5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87432823
2-amino-5-(2-amino-1H-imidazol-5-yl)pentanoic acid
CID 46237591
(2S)-2-amino-3-(2-thiophen-2-yl-1H-imidazol-5-yl)propanoic acid
CID 57081090
(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfinyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-[2-[(2R)-2-amino-2-carboxyethyl]sulfonyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(1-benzylimidazol-4-yl)-2-(dimethylamino)propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;(2S)-3-(1-benzylimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;methane;molecular iodine;(2S)-3-(2-sulfanylidene-1,3-dihydroimidazol-4-yl)-2-(trimethylazaniumyl)propanoate;triiodide
CID 159955646
(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 90658809
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
CID 70446707
2-amino-3-(1H-imidazol-5-yl)propanoic acid;sulfane
CID 158124499

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium?
The IUPAC name of [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium (CID 118300722) is [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium.
What is the SMILES notation for [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium?
The canonical SMILES for [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium is CC(=O)[C@H](Cc1cnc(S(=O)CC(N)C(=O)O)[nH]1)[N+](C)(C)C.
What is the InChIKey of [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium?
The InChIKey is OATAEJVXHJALSY-BCHUWMMESA-O. The full InChI is InChI=1S/C13H22N4O4S/c1-8(18)11(17(2,3)4)5-9-6-15-13(16-9)22(21)7-10(14)12(19)20/h6,10-11H,5,7,14H2,1-4H3,(H-,15,16,19,20)/p+1/t10?,11-,22?/m0/s1.
What are the key properties of [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium?
[(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium has a molecular weight of 331.42 g/mol, XLogP of -0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium is sourced from PubChem (CID 118300722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).