2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid

C16H12N2O4Se — CID 86038438

IUPAC2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H12N2O4Se/c19-14(20)9-17-15(21)10-5-7-11(8-6-10)18-16(22)12-3-1-2-4-13(12)23-18/h1-8H,9H2,(H,17,21)(H,19,20)
InChIKeyPPTRZWVIEGCTSS-UHFFFAOYSA-N
MW375.24 g/mol
LogP0.86
Rot. Bonds4

About 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid

2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid (PubChem CID 86038438) has the molecular formula C16H12N2O4Se and a molecular weight of 375.24 g/mol. Its IUPAC name is 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid
PubChem CID86038438
Molecular FormulaC16H12N2O4Se
Molecular Weight375.24 g/mol
Exact Mass376.00
IUPAC Name2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIInChI=1S/C16H12N2O4Se/c19-14(20)9-17-15(21)10-5-7-11(8-6-10)18-16(22)12-3-1-2-4-13(12)23-18/h1-8H,9H2,(H,17,21)(H,19,20)
InChIKeyPPTRZWVIEGCTSS-UHFFFAOYSA-N
XLogP0.86
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-(3-oxo-1,2-benzoselenazol-2-yl)phenyl]diselanyl]phenyl]-1,2-benzoselenazol-3-one
CID 118736430
2-benzamidoacetic acid;hydrofluoride
CID 174760685
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
bis(2-aminoacetic acid);2-benzamidoacetic acid
CID 175296236
2-[[4-(6-methoxy-1-oxoisoquinolin-2-yl)benzoyl]amino]acetic acid
CID 172839557
2-[(9,10-dioxoanthracene-2-carbonyl)amino]acetic acid
CID 10380616
2-[3-(aminomethyl)phenyl]-1,2-benzoselenazol-3-one
CID 175155762
2-(dibenzofuran-3-carbonylamino)acetic acid
CID 169199306
2-[[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]acetic acid
CID 67407591
2-benzamidoacetic acid;prop-2-enamide
CID 175727656
N-benzyl-4-(hydroxymethyl)benzamide
CID 4125778
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]acetic acid
CID 3478136

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid (CID 86038438) is 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccc(-n2[se]c3ccccc3c2=O)cc1.
What is the InChIKey of 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid?
The InChIKey is PPTRZWVIEGCTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4Se/c19-14(20)9-17-15(21)10-5-7-11(8-6-10)18-16(22)12-3-1-2-4-13(12)23-18/h1-8H,9H2,(H,17,21)(H,19,20).
What are the key properties of 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid?
2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid has a molecular weight of 375.24 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-oxo-1,2-benzoselenazol-2-yl)benzoyl]amino]acetic acid is sourced from PubChem (CID 86038438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).