(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

C18H18N4O5 — CID 2126269

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H18N4O5/c1-11(2)15(19-16(23)14-8-5-9-26-14)18(25)27-10-22-17(24)12-6-3-4-7-13(12)20-21-22/h3-9,11,15H,10H2,1-2H3,(H,19,23)/t15-/m0/s1
InChIKeyKWCOHLGNZHUNIA-HNNXBMFYSA-N
MW370.37 g/mol
LogP1.34
Rot. Bonds6

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 2126269) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID2126269
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)[C@H](NC(=O)c1ccco1)C(=O)OCn1nnc2ccccc2c1=O
InChIInChI=1S/C18H18N4O5/c1-11(2)15(19-16(23)14-8-5-9-26-14)18(25)27-10-22-17(24)12-6-3-4-7-13(12)20-21-22/h3-9,11,15H,10H2,1-2H3,(H,19,23)/t15-/m0/s1
InChIKeyKWCOHLGNZHUNIA-HNNXBMFYSA-N
XLogP1.34
TPSA116.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 2453125
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8847816
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 4816410
(3-chloro-4-methylquinolin-2-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575946
(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
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507265
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 2-methylbenzoate
CID 694208
methyl 3-methyl-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]butanoate
CID 71707428
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
methyl (2S,3R)-3-methyl-2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]pentanoate
CID 8879250
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-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate (CID 2126269) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)[C@H](NC(=O)c1ccco1)C(=O)OCn1nnc2ccccc2c1=O.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is KWCOHLGNZHUNIA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-11(2)15(19-16(23)14-8-5-9-26-14)18(25)27-10-22-17(24)12-6-3-4-7-13(12)20-21-22/h3-9,11,15H,10H2,1-2H3,(H,19,23)/t15-/m0/s1.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 370.37 g/mol, XLogP of 1.34, 6 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-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 2126269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).