2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid

C15H20N2O4 — CID 63190674

IUPAC2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(=O)N1CCOc2ccccc2C1)C(C)(C)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-15(2,13(18)19)16(3)14(20)17-8-9-21-12-7-5-4-6-11(12)10-17/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyBTEQIXPOZIZIIZ-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.80
Rot. Bonds2

About 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid

2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 63190674) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid
PubChem CID63190674
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCN(C(=O)N1CCOc2ccccc2C1)C(C)(C)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-15(2,13(18)19)16(3)14(20)17-8-9-21-12-7-5-4-6-11(12)10-17/h4-7H,8-10H2,1-3H3,(H,18,19)
InChIKeyBTEQIXPOZIZIIZ-UHFFFAOYSA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-methylimidazol-3-ium-1-yl)methanone
CID 63192799
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-2-methylbutanenitrile
CID 114291491
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzoic acid
CID 63193098
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103550512
N'-amino-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 77054123

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid (CID 63190674) is 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid is CN(C(=O)N1CCOc2ccccc2C1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is BTEQIXPOZIZIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-15(2,13(18)19)16(3)14(20)17-8-9-21-12-7-5-4-6-11(12)10-17/h4-7H,8-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid?
2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 63190674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).