(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate

C13H22N4O5S — CID 154731275

IUPAC(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate
SMILESC[N+](C)(C)[C@@H](Cc1cnc(SC[C@@H](O)[C@H](N)C(=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22)/t8-,9+,10-/m0/s1
InChIKeyPBGMXJHSCOZVQW-AEJSXWLSSA-N
MW346.41 g/mol
LogP-2.36
Rot. Bonds9

About (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate

(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate (PubChem CID 154731275) has the molecular formula C13H22N4O5S and a molecular weight of 346.41 g/mol. Its IUPAC name is (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate.

Molecular Properties

Compound Name(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate
PubChem CID154731275
Molecular FormulaC13H22N4O5S
Molecular Weight346.41 g/mol
Exact Mass346.13
IUPAC Name(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate
SMILESC[N+](C)(C)[C@@H](Cc1cnc(SC[C@@H](O)[C@H](N)C(=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22)/t8-,9+,10-/m0/s1
InChIKeyPBGMXJHSCOZVQW-AEJSXWLSSA-N
XLogP-2.36
TPSA152.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 53251114
(2S)-3-[2-[2-carboxy-2-(chloroamino)ethyl]sulfanyl-1H-imidazol-5-yl]-2-(chloroamino)propanoic acid
CID 160639323
(2S)-3-[2-[(2R,3R,4S,5R,6R)-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-3,4,5-trihydroxyoxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 146037065
[(2S)-1-[2-(2-amino-2-carboxyethyl)sulfinyl-1H-imidazol-5-yl]-3-oxobutan-2-yl]-trimethylazanium
CID 118300722
2-amino-3-[2-(2-oxoethylsulfanyl)-1H-imidazol-5-yl]propanoic acid
CID 173388857
(2S)-3-[2-[(2R)-2-azaniumyl-2-carboxylatoethyl]seleninyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 90658809
(2R)-1-[(5-ethyl-1H-imidazol-2-yl)sulfanyl]propan-2-ol
CID 100726062
2-amino-3-(2-methyl-1H-imidazol-5-yl)propanoic acid;hydrochloride
CID 168922751
CID 137098625
CID 137098625
2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
CID 139025365
(2S)-3-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R)-2-hydroxy-1-[[(2S,4R)-4-propylpyrrolidin-1-ium-2-carbonyl]amino]propyl]oxan-2-yl]sulfanyl-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 146036908
5-[(2R)-2-aminopropyl]-1H-imidazole-2-carboxylic acid;(2R)-2-amino-3-sulfanylpropanoic acid
CID 87432823

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate?
The IUPAC name of (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate (CID 154731275) is (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate.
What is the SMILES notation for (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate?
The canonical SMILES for (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate is C[N+](C)(C)[C@@H](Cc1cnc(SC[C@@H](O)[C@H](N)C(=O)[O-])[nH]1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate?
The InChIKey is PBGMXJHSCOZVQW-AEJSXWLSSA-N. The full InChI is InChI=1S/C13H22N4O5S/c1-17(2,3)8(11(19)20)4-7-5-15-13(16-7)23-6-9(18)10(14)12(21)22/h5,8-10,18H,4,6,14H2,1-3H3,(H2-,15,16,19,20,21,22)/t8-,9+,10-/m0/s1.
What are the key properties of (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate?
(2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate has a molecular weight of 346.41 g/mol, XLogP of -2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-4-[[5-[(2S)-2-carboxy-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]sulfanyl]-3-hydroxybutanoate is sourced from PubChem (CID 154731275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).