(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

C21H22N4O5 — CID 8847816

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)OCn1nnc2ccccc2c1=O)C(C)C
InChIInChI=1S/C21H22N4O5/c1-13(2)18(22-19(26)15-9-5-7-11-17(15)29-3)21(28)30-12-25-20(27)14-8-4-6-10-16(14)23-24-25/h4-11,13,18H,12H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyKPJRSYPIPCTXHX-SFHVURJKSA-N
MW410.43 g/mol
LogP1.76
Rot. Bonds7

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 8847816) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID8847816
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccccc1C(=O)N[C@H](C(=O)OCn1nnc2ccccc2c1=O)C(C)C
InChIInChI=1S/C21H22N4O5/c1-13(2)18(22-19(26)15-9-5-7-11-17(15)29-3)21(28)30-12-25-20(27)14-8-4-6-10-16(14)23-24-25/h4-11,13,18H,12H2,1-3H3,(H,22,26)/t18-/m0/s1
InChIKeyKPJRSYPIPCTXHX-SFHVURJKSA-N
XLogP1.76
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 4816410
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 2126269
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827724
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3662237
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885000
[(2S)-1-amino-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847927
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(4-chlorophenyl)sulfanylpropanoate
CID 7821312
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 8-methoxy-2-oxochromene-3-carboxylate
CID 23993990
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
methyl (2S,3S)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879254

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate (CID 8847816) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccccc1C(=O)N[C@H](C(=O)OCn1nnc2ccccc2c1=O)C(C)C.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is KPJRSYPIPCTXHX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13(2)18(22-19(26)15-9-5-7-11-17(15)29-3)21(28)30-12-25-20(27)14-8-4-6-10-16(14)23-24-25/h4-11,13,18H,12H2,1-3H3,(H,22,26)/t18-/m0/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 410.43 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 8847816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).