2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid

C11H17N3O4S — CID 66116307

IUPAC2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
SMILESCn1cncc1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-13-8-12-4-10(13)5-14(6-11(15)16)9-2-3-19(17,18)7-9/h4,8-9H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyALHWNUISGGWDCG-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.51
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid (PubChem CID 66116307) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
PubChem CID66116307
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
SMILESCn1cncc1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O4S/c1-13-8-12-4-10(13)5-14(6-11(15)16)9-2-3-19(17,18)7-9/h4,8-9H,2-3,5-7H2,1H3,(H,15,16)
InChIKeyALHWNUISGGWDCG-UHFFFAOYSA-N
XLogP-0.51
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
methyl 2-[cyclopentyl-[(3-methylimidazol-4-yl)methyl]amino]acetate
CID 80709036
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(1,1-dioxothiolan-3-yl)-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 60840065
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid
CID 115332428
2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(3-methylimidazol-4-yl)methyl-prop-2-enylamino]acetic acid
CID 79276878
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid (CID 66116307) is 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid is Cn1cncc1CN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
The InChIKey is ALHWNUISGGWDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-13-8-12-4-10(13)5-14(6-11(15)16)9-2-3-19(17,18)7-9/h4,8-9H,2-3,5-7H2,1H3,(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid has a molecular weight of 287.34 g/mol, XLogP of -0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid is sourced from PubChem (CID 66116307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).