methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate

C23H26N2O5 — CID 99784247

IUPACmethyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(C(C)(C)C)c1NC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21
InChIInChI=1S/C23H26N2O5/c1-14-21(27)25(17-11-6-7-12-18(17)30-14)13-19(26)24-20-15(22(28)29-5)9-8-10-16(20)23(2,3)4/h6-12,14H,13H2,1-5H3,(H,24,26)/t14-/m1/s1
InChIKeyANHSWUPURJZQJJ-CQSZACIVSA-N
MW410.47 g/mol
LogP3.52
Rot. Bonds4

About methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate

methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate (PubChem CID 99784247) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
PubChem CID99784247
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Namemethyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(C(C)(C)C)c1NC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21
InChIInChI=1S/C23H26N2O5/c1-14-21(27)25(17-11-6-7-12-18(17)30-14)13-19(26)24-20-15(22(28)29-5)9-8-10-16(20)23(2,3)4/h6-12,14H,13H2,1-5H3,(H,24,26)/t14-/m1/s1
InChIKeyANHSWUPURJZQJJ-CQSZACIVSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[[2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate
CID 41293042
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 23409985
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 23410212
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-(3-chloro-2-methylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409254
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105
2-methyl-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62038277
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132242
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrimidin-2-yloxyphenyl)acetamide
CID 39261004

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate (CID 99784247) is methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate is COC(=O)c1cccc(C(C)(C)C)c1NC(=O)CN1C(=O)[C@@H](C)Oc2ccccc21.
What is the InChIKey of methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
The InChIKey is ANHSWUPURJZQJJ-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14-21(27)25(17-11-6-7-12-18(17)30-14)13-19(26)24-20-15(22(28)29-5)9-8-10-16(20)23(2,3)4/h6-12,14H,13H2,1-5H3,(H,24,26)/t14-/m1/s1.
What are the key properties of methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate?
methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate has a molecular weight of 410.47 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-2-[[2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 99784247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).