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

C15H20N2O4 — CID 63190578

IUPAC3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H20N2O4/c1-2-16(8-7-14(18)19)15(20)17-9-10-21-13-6-4-3-5-12(13)11-17/h3-6H,2,7-11H2,1H3,(H,18,19)
InChIKeyQMUARMGUBFNFDW-UHFFFAOYSA-N
MW292.33 g/mol
LogP1.80
Rot. Bonds4

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

3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid (PubChem CID 63190578) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
PubChem CID63190578
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C15H20N2O4/c1-2-16(8-7-14(18)19)15(20)17-9-10-21-13-6-4-3-5-12(13)11-17/h3-6H,2,7-11H2,1H3,(H,18,19)
InChIKeyQMUARMGUBFNFDW-UHFFFAOYSA-N
XLogP1.80
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-[ethyl(1,3,4,5-tetrahydro-2-benzazepine-2-carbonyl)amino]propanoic acid
CID 63153793
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 63190674
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
1-[18,39-di(dodecanoyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaen-12-yl]dodecan-1-one
CID 101051038
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-methylpiperidin-1-yl)methanone
CID 116655908
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
CID 61219541
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid?
The IUPAC name of 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid (CID 63190578) is 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid.
What is the SMILES notation for 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid?
The canonical SMILES for 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid?
The InChIKey is QMUARMGUBFNFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-2-16(8-7-14(18)19)15(20)17-9-10-21-13-6-4-3-5-12(13)11-17/h3-6H,2,7-11H2,1H3,(H,18,19).
What are the key properties of 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid?
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid has a molecular weight of 292.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid is sourced from PubChem (CID 63190578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).