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

C14H16N2O4S — CID 60838541

IUPAC2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#Cc1ccccc1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c15-7-11-3-1-2-4-12(11)8-16(9-14(17)18)13-5-6-21(19,20)10-13/h1-4,13H,5-6,8-10H2,(H,17,18)
InChIKeyILNGKCLRJILTBK-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.63
Rot. Bonds5

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

2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 60838541) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID60838541
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#Cc1ccccc1CN(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c15-7-11-3-1-2-4-12(11)8-16(9-14(17)18)13-5-6-21(19,20)10-13/h1-4,13H,5-6,8-10H2,(H,17,18)
InChIKeyILNGKCLRJILTBK-UHFFFAOYSA-N
XLogP0.63
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[[(3R)-1,1-dioxothiolan-3-yl]-(thiophen-2-ylmethyl)amino]methyl]benzonitrile
CID 51981265
2-[(2,4-dimethylphenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059588
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[(1,1-dioxothiolan-3-yl)-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65059301
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619
2-[(2-cyanophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656617
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(1,1-dioxothiolan-3-yl)-[(5-methylthiophen-2-yl)methyl]amino]acetic acid
CID 65059300
2-(5-chloro-2-cyano-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 63082931
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65498230
2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 60838541) is 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is N#Cc1ccccc1CN(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is ILNGKCLRJILTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-7-11-3-1-2-4-12(11)8-16(9-14(17)18)13-5-6-21(19,20)10-13/h1-4,13H,5-6,8-10H2,(H,17,18).
What are the key properties of 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 60838541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).