2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

C12H15N3O5S — CID 64587954

IUPAC2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESNC(=O)c1cccc(N(CC(=O)O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H15N3O5S/c13-12(18)9-2-1-3-10(14-9)15(6-11(16)17)8-4-5-21(19,20)7-8/h1-3,8H,4-7H2,(H2,13,18)(H,16,17)
InChIKeyVXOKFZJNFHYPOS-UHFFFAOYSA-N
MW313.33 g/mol
LogP-0.74
Rot. Bonds5

About 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 64587954) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID64587954
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESNC(=O)c1cccc(N(CC(=O)O)C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C12H15N3O5S/c13-12(18)9-2-1-3-10(14-9)15(6-11(16)17)8-4-5-21(19,20)7-8/h1-3,8H,4-7H2,(H2,13,18)(H,16,17)
InChIKeyVXOKFZJNFHYPOS-UHFFFAOYSA-N
XLogP-0.74
TPSA130.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(2,6-dimethylpyrimidin-4-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922427
2-[(1,1-dioxothiolan-3-yl)-(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958497
2-(4-chloro-N-(1,1-dioxothiolan-3-yl)anilino)acetic acid
CID 60834017
2-[(1,1-dioxothiolan-3-yl)-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]acetic acid
CID 114449314
3-(N-(1,1-dioxothiolan-3-yl)anilino)propanoic acid
CID 60838391
2-[(1,1-dioxothiolan-3-yl)-(6-nitro-3-pyridinyl)amino]acetic acid
CID 60829518
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900
2-[(3-chloro-4-cyano-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 107056304
6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
2-[(1,1-dioxothiolan-3-yl)-(6-methoxy-5-methylpyrimidin-4-yl)amino]acetic acid
CID 66332129
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540

Frequently Asked Questions

What is the IUPAC name of 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 64587954) is 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is NC(=O)c1cccc(N(CC(=O)O)C2CCS(=O)(=O)C2)n1.
What is the InChIKey of 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is VXOKFZJNFHYPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c13-12(18)9-2-1-3-10(14-9)15(6-11(16)17)8-4-5-21(19,20)7-8/h1-3,8H,4-7H2,(H2,13,18)(H,16,17).
What are the key properties of 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 313.33 g/mol, XLogP of -0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-carbamoyl-2-pyridinyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 64587954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).