5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid

C11H17N3O3S — CID 123173965

IUPAC5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid
SMILESCn1ccnc1SCCNC(=O)CCCC(=O)O
InChIInChI=1S/C11H17N3O3S/c1-14-7-5-13-11(14)18-8-6-12-9(15)3-2-4-10(16)17/h5,7H,2-4,6,8H2,1H3,(H,12,15)(H,16,17)
InChIKeyTWNNXYSXKTUONT-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.88
Rot. Bonds8

About 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid

5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid (PubChem CID 123173965) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid
PubChem CID123173965
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid
SMILESCn1ccnc1SCCNC(=O)CCCC(=O)O
InChIInChI=1S/C11H17N3O3S/c1-14-7-5-13-11(14)18-8-6-12-9(15)3-2-4-10(16)17/h5,7H,2-4,6,8H2,1H3,(H,12,15)(H,16,17)
InChIKeyTWNNXYSXKTUONT-UHFFFAOYSA-N
XLogP0.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 77087722
2-(2,5-dioxoimidazolidin-4-yl)-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 77090031
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-1,2-oxazole-5-carboxamide
CID 77098246
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]acetamide
CID 91843779
3-[(2R)-2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propanamide
CID 42170235
2-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]propan-2-amine
CID 61385863
N-ethyl-2-(1-methylimidazol-2-yl)sulfanylethanamine;hydrochloride
CID 86262337
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
(2S)-1-methyl-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]azepane-2-carboxamide
CID 97138987
hydrazinyl 3-(1-methylimidazol-2-yl)sulfanylpropanoate
CID 66339169
4-(1-methylimidazol-2-yl)sulfanylbut-2-enoic acid
CID 76940660
3-acetamido-N-[2-(1-methylimidazol-2-yl)sulfanylethyl]benzamide
CID 39969916

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid?
The IUPAC name of 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid (CID 123173965) is 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid is Cn1ccnc1SCCNC(=O)CCCC(=O)O.
What is the InChIKey of 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid?
The InChIKey is TWNNXYSXKTUONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-14-7-5-13-11(14)18-8-6-12-9(15)3-2-4-10(16)17/h5,7H,2-4,6,8H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid?
5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-methylimidazol-2-yl)sulfanylethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 123173965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).