2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid

C14H19NO4S — CID 60838540

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO4S/c16-14(17)10-15(13-7-9-20(18,19)11-13)8-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)
InChIKeyHUUVBVSUERTPCR-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.80
Rot. Bonds6

About 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid (PubChem CID 60838540) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
PubChem CID60838540
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H19NO4S/c16-14(17)10-15(13-7-9-20(18,19)11-13)8-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17)
InChIKeyHUUVBVSUERTPCR-UHFFFAOYSA-N
XLogP0.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(1,1-dioxothiolan-3-yl)-(1,2-oxazol-4-ylmethyl)amino]acetic acid
CID 60873465
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-phenylethyl)thiophene-2-carboxamide
CID 7222574
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid (CID 60838540) is 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid?
The InChIKey is HUUVBVSUERTPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(17)10-15(13-7-9-20(18,19)11-13)8-6-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 60838540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).