(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate

C38H62N12O10S4 — CID 159298584

IUPAC(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate
SMILESCC(=O)Sc1nc[nH]c1C[C@@H](C(=O)[O-])[N+](C)(C)C.C[N+](C)(C)[C@@H](Cc1[nH]cnc1S)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1[nH]cnc1SSc1nc[nH]c1C[C@@H](C(=O)[O-])[N+](C)(C)C)C(=O)[O-].O
InChIInChI=1S/C18H28N6O4S2.C11H17N3O3S.C9H15N3O2S.H2O/c1-23(2,3)13(17(25)26)7-11-15(21-9-19-11)29-30-16-12(20-10-22-16)8-14(18(27)28)24(4,5)6;1-7(15)18-10-8(12-6-13-10)5-9(11(16)17)14(2,3)4;1-12(2,3)7(9(13)14)4-6-8(15)11-5-10-6;/h9-10,13-14H,7-8H2,1-6H3,(H2-2,19,20,21,22,25,26,27,28);6,9H,5H2,1-4H3,(H-,12,13,16,17);5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);1H2/t13-,14-;9-;7-;/m000./s1
InChIKeyNNWSEOBFTIZSDY-MRJOAUEJSA-N
MW975.26 g/mol
LogP-3.68
Rot. Bonds20

About (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate

(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate (PubChem CID 159298584) has the molecular formula C38H62N12O10S4 and a molecular weight of 975.26 g/mol. Its IUPAC name is (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate.

Molecular Properties

Compound Name(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate
PubChem CID159298584
Molecular FormulaC38H62N12O10S4
Molecular Weight975.26 g/mol
Exact Mass974.36
IUPAC Name(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate
SMILESCC(=O)Sc1nc[nH]c1C[C@@H](C(=O)[O-])[N+](C)(C)C.C[N+](C)(C)[C@@H](Cc1[nH]cnc1S)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1[nH]cnc1SSc1nc[nH]c1C[C@@H](C(=O)[O-])[N+](C)(C)C)C(=O)[O-].O
InChIInChI=1S/C18H28N6O4S2.C11H17N3O3S.C9H15N3O2S.H2O/c1-23(2,3)13(17(25)26)7-11-15(21-9-19-11)29-30-16-12(20-10-22-16)8-14(18(27)28)24(4,5)6;1-7(15)18-10-8(12-6-13-10)5-9(11(16)17)14(2,3)4;1-12(2,3)7(9(13)14)4-6-8(15)11-5-10-6;/h9-10,13-14H,7-8H2,1-6H3,(H2-2,19,20,21,22,25,26,27,28);6,9H,5H2,1-4H3,(H-,12,13,16,17);5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);1H2/t13-,14-;9-;7-;/m000./s1
InChIKeyNNWSEOBFTIZSDY-MRJOAUEJSA-N
XLogP-3.68
TPSA323.81 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.26
LogP ≤ 5-3.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate with MolForge

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Related Compounds

2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123268330
(2S)-3-[4-[[5-[(2S)-2-carboxy-2-(methylamino)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(methylamino)propanoic acid
CID 118554048
3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid
CID 118540857
2-(dimethylamino)-3-[4-[[5-[2-(dimethylamino)-3-oxopropyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]propanoic acid
CID 144967551
3-[2-[[5-[2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-2-yl]diselanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate
CID 53251114
2-[dimethyl(trideuteriomethyl)azaniumyl]-3-(1H-imidazol-5-yl)propanoate
CID 139025365
(2S)-2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 118540449
2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 123765100
(2S)-3-(2-sulfanylidene-1,3-dihydropyrrol-4-yl)-2-(trimethylazaniumyl)propanoate
CID 58542492
(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid
CID 130186762
(2R)-3-(5,6-diiodo-1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate
CID 76764121
3-(3,4-dihydroxyphenyl)-2-(trimethylazaniumyl)propanoate
CID 162806885

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate?
The IUPAC name of (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate (CID 159298584) is (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate.
What is the SMILES notation for (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate?
The canonical SMILES for (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate is CC(=O)Sc1nc[nH]c1C[C@@H](C(=O)[O-])[N+](C)(C)C.C[N+](C)(C)[C@@H](Cc1[nH]cnc1S)C(=O)[O-].C[N+](C)(C)[C@@H](Cc1[nH]cnc1SSc1nc[nH]c1C[C@@H](C(=O)[O-])[N+](C)(C)C)C(=O)[O-].O.
What is the InChIKey of (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate?
The InChIKey is NNWSEOBFTIZSDY-MRJOAUEJSA-N. The full InChI is InChI=1S/C18H28N6O4S2.C11H17N3O3S.C9H15N3O2S.H2O/c1-23(2,3)13(17(25)26)7-11-15(21-9-19-11)29-30-16-12(20-10-22-16)8-14(18(27)28)24(4,5)6;1-7(15)18-10-8(12-6-13-10)5-9(11(16)17)14(2,3)4;1-12(2,3)7(9(13)14)4-6-8(15)11-5-10-6;/h9-10,13-14H,7-8H2,1-6H3,(H2-2,19,20,21,22,25,26,27,28);6,9H,5H2,1-4H3,(H-,12,13,16,17);5,7H,4H2,1-3H3,(H2-,10,11,13,14,15);1H2/t13-,14-;9-;7-;/m000./s1.
What are the key properties of (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate?
(2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate has a molecular weight of 975.26 g/mol, XLogP of -3.68, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;(2S)-3-[4-[[5-[(2S)-2-carboxylato-2-(trimethylazaniumyl)ethyl]-1H-imidazol-4-yl]disulfanyl]-1H-imidazol-5-yl]-2-(trimethylazaniumyl)propanoate;(2S)-3-(4-sulfanyl-1H-imidazol-5-yl)-2-(trimethylazaniumyl)propanoate;hydrate is sourced from PubChem (CID 159298584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).