(2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid

C24H23N3O6 — CID 144974501

IUPAC(2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid
SMILESCCCOc1ccc2c(C(=O)C[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)coc2c1
InChIInChI=1S/C24H23N3O6/c1-2-11-32-16-7-8-17-19(14-33-22(17)13-16)21(28)12-15(24(30)31)9-10-27-23(29)18-5-3-4-6-20(18)25-26-27/h3-8,13-15H,2,9-12H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyKSUTYPWBFQMHMZ-HNNXBMFYSA-N
MW449.46 g/mol
LogP3.69
Rot. Bonds10

About (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid

(2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid (PubChem CID 144974501) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid
PubChem CID144974501
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Name(2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid
SMILESCCCOc1ccc2c(C(=O)C[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)coc2c1
InChIInChI=1S/C24H23N3O6/c1-2-11-32-16-7-8-17-19(14-33-22(17)13-16)21(28)12-15(24(30)31)9-10-27-23(29)18-5-3-4-6-20(18)25-26-27/h3-8,13-15H,2,9-12H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyKSUTYPWBFQMHMZ-HNNXBMFYSA-N
XLogP3.69
TPSA124.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Launch Full Analysis

Related Compounds

2-[2-(6-hexoxy-1-benzofuran-3-yl)-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
CID 129072043
tert-butyl 2-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoate
CID 144974504
4-[6-[(4-chlorophenyl)methoxy]-1,2-benzoxazol-3-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585964
4-[5-(4-cyanobutoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118586065
2-[2-(7-methyl-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-oxo-4-(4-pentoxyphenyl)butanoic acid
CID 123583418
2-[2-[6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-yl]-2-oxoethyl]-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]propanedioic acid
CID 129072100
4-[5-(2,1,3-benzoxadiazol-5-ylmethoxy)-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585846
4-[5-[2-(oxan-4-yl)ethoxy]-1-benzofuran-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118586055
4-[6-(oxetan-2-ylmethoxy)-1-benzothiophen-2-yl]-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]butanoic acid
CID 118585916
3-[2-(4-methoxyphenoxy)ethyl]-1,2,3-benzotriazin-4-one
CID 2714405
2-[[4-(4-methoxyphenyl)phenyl]sulfanylmethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 70025453
(2S)-2-[[4-[(3-chloro-4-fluorobenzoyl)amino]phenoxy]methyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
CID 66714986

Frequently Asked Questions

What is the IUPAC name of (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid?
The IUPAC name of (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid (CID 144974501) is (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid.
What is the SMILES notation for (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid?
The canonical SMILES for (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid is CCCOc1ccc2c(C(=O)C[C@H](CCn3nnc4ccccc4c3=O)C(=O)O)coc2c1.
What is the InChIKey of (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid?
The InChIKey is KSUTYPWBFQMHMZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-2-11-32-16-7-8-17-19(14-33-22(17)13-16)21(28)12-15(24(30)31)9-10-27-23(29)18-5-3-4-6-20(18)25-26-27/h3-8,13-15H,2,9-12H2,1H3,(H,30,31)/t15-/m0/s1.
What are the key properties of (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid?
(2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid has a molecular weight of 449.46 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-oxo-2-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-4-(6-propoxy-1-benzofuran-3-yl)butanoic acid is sourced from PubChem (CID 144974501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).