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

C13H16N2O5S — CID 61213682

IUPAC2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESNc1ccccc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c14-11-4-2-1-3-10(11)13(18)15(7-12(16)17)9-5-6-21(19,20)8-9/h1-4,9H,5-8,14H2,(H,16,17)
InChIKeyLIFZIQKUVYAWMO-UHFFFAOYSA-N
MW312.35 g/mol
LogP-0.02
Rot. Bonds4

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

2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 61213682) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID61213682
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESNc1ccccc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O5S/c14-11-4-2-1-3-10(11)13(18)15(7-12(16)17)9-5-6-21(19,20)8-9/h1-4,9H,5-8,14H2,(H,16,17)
InChIKeyLIFZIQKUVYAWMO-UHFFFAOYSA-N
XLogP-0.02
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-(2-hydroxybenzoyl)amino]acetic acid
CID 60845205
2-[(1,1-dioxothiolan-3-yl)-(2-iodobenzoyl)amino]acetic acid
CID 60845900
2-[(1,1-dioxothiolan-3-yl)-(5-methyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 60843992
2-[(1,1-dioxothiolan-3-yl)-(3-iodobenzoyl)amino]acetic acid
CID 60845907
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-methylbenzamide
CID 40561453
2-[(1,1-dioxothiolan-3-yl)-(3-methylfuran-2-carbonyl)amino]acetic acid
CID 60843825
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-propylbenzamide
CID 78771506
2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843658
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
N-[(3S)-1,1-dioxothiolan-3-yl]-2-fluoro-N-(furan-2-ylmethyl)benzamide
CID 7379163
2-[(1,1-dioxothiolan-3-yl)-(1H-pyrazole-4-carbonyl)amino]acetic acid
CID 60845563
2-[(1,1-dioxothiolan-3-yl)-(thiadiazole-5-carbonyl)amino]acetic acid
CID 60845562

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 61213682) is 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is Nc1ccccc1C(=O)N(CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is LIFZIQKUVYAWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c14-11-4-2-1-3-10(11)13(18)15(7-12(16)17)9-5-6-21(19,20)8-9/h1-4,9H,5-8,14H2,(H,16,17).
What are the key properties of 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 312.35 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminobenzoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 61213682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).