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

C15H21NO4S — CID 65059588

IUPAC2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-11-3-4-13(12(2)7-11)8-16(9-15(17)18)14-5-6-21(19,20)10-14/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,17,18)
InChIKeyHELTUPBTGCDACQ-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.38
Rot. Bonds5

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

2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 65059588) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID65059588
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H21NO4S/c1-11-3-4-13(12(2)7-11)8-16(9-15(17)18)14-5-6-21(19,20)10-14/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,17,18)
InChIKeyHELTUPBTGCDACQ-UHFFFAOYSA-N
XLogP1.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
2-[(2,4-dimethylphenyl)methyl-methylamino]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 26009338
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
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-[(4-bromo-3-fluorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 81441596
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
N-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 102566324
2-[(1,1-dioxothiolan-3-yl)-[(3-methylimidazol-4-yl)methyl]amino]acetic acid
CID 66116307
(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
2-[(1,1-dioxothiolan-3-yl)-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]amino]acetic acid
CID 60840065

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 65059588) is 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is Cc1ccc(CN(CC(=O)O)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is HELTUPBTGCDACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-3-4-13(12(2)7-11)8-16(9-15(17)18)14-5-6-21(19,20)10-14/h3-4,7,14H,5-6,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 311.40 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 65059588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).