2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid

C10H14N2O5S — CID 60873465

IUPAC2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cnoc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N2O5S/c13-10(14)5-12(4-8-3-11-17-6-8)9-1-2-18(15,16)7-9/h3,6,9H,1-2,4-5,7H2,(H,13,14)
InChIKeyNUNPNLMTYOLDQU-UHFFFAOYSA-N
MW274.30 g/mol
LogP-0.25
Rot. Bonds5

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

2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid (PubChem CID 60873465) has the molecular formula C10H14N2O5S and a molecular weight of 274.30 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
PubChem CID60873465
Molecular FormulaC10H14N2O5S
Molecular Weight274.30 g/mol
Exact Mass274.06
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
SMILESO=C(O)CN(Cc1cnoc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H14N2O5S/c13-10(14)5-12(4-8-3-11-17-6-8)9-1-2-18(15,16)7-9/h3,6,9H,1-2,4-5,7H2,(H,13,14)
InChIKeyNUNPNLMTYOLDQU-UHFFFAOYSA-N
XLogP-0.25
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116307
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
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-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 81441596
1-(1,1-dioxothiolan-3-yl)-N-(1,2-oxazol-4-ylmethyl)methanamine
CID 61058021
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(1,1-dioxothiolan-3-yl)-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]acetic acid
CID 115332428

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid (CID 60873465) is 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid is O=C(O)CN(Cc1cnoc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid?
The InChIKey is NUNPNLMTYOLDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S/c13-10(14)5-12(4-8-3-11-17-6-8)9-1-2-18(15,16)7-9/h3,6,9H,1-2,4-5,7H2,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid has a molecular weight of 274.30 g/mol, XLogP of -0.25, 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)-(1,2-oxazol-4-ylmethyl)amino]acetic acid is sourced from PubChem (CID 60873465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).