2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid

C13H16N4O3 — CID 60838312

IUPAC2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H16N4O3/c1-9(2)16(7-12(18)19)8-17-13(20)10-5-3-4-6-11(10)14-15-17/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyZQPUSYQOKSBWSP-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.54
Rot. Bonds5

About 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid

2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60838312) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
PubChem CID60838312
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C13H16N4O3/c1-9(2)16(7-12(18)19)8-17-13(20)10-5-3-4-6-11(10)14-15-17/h3-6,9H,7-8H2,1-2H3,(H,18,19)
InChIKeyZQPUSYQOKSBWSP-UHFFFAOYSA-N
XLogP0.54
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate
CID 62026649
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62014805
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-prop-2-enylamino]acetic acid
CID 79276057
methyl 2-[ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetate
CID 62012357
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 2714528
N-cyclopropyl-2-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetamide
CID 9286183
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
N-[(2S)-1-(4-oxo-1,2,3-benzotriazin-3-yl)butan-2-yl]propanamide
CID 92587836
3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62013863

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid (CID 60838312) is 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is ZQPUSYQOKSBWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-9(2)16(7-12(18)19)8-17-13(20)10-5-3-4-6-11(10)14-15-17/h3-6,9H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid?
2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 276.30 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60838312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).