2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid

C14H18N2O5 — CID 81084567

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-20-9-11(13(17)18)15-14(19)16-6-7-21-12-5-3-2-4-10(12)8-16/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIJEGIZIYBUAYFH-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.69
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid

2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid (PubChem CID 81084567) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
PubChem CID81084567
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid
SMILESCOCC(NC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O5/c1-20-9-11(13(17)18)15-14(19)16-6-7-21-12-5-3-2-4-10(12)8-16/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyIJEGIZIYBUAYFH-UHFFFAOYSA-N
XLogP0.69
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-2-(morpholine-4-carbonylamino)propanoic acid
CID 81077004
(2S)-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 166748507
(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839885
N-[(2R)-4-pyrazol-1-ylbutan-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 126435475
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(ethylamino)propanoic acid
CID 63192811
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
2-(azepane-1-carbonylamino)-3-methoxypropanoic acid
CID 81077084
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
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid (CID 81084567) is 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid is COCC(NC(=O)N1CCOc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
The InChIKey is IJEGIZIYBUAYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-20-9-11(13(17)18)15-14(19)16-6-7-21-12-5-3-2-4-10(12)8-16/h2-5,11H,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid?
2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid has a molecular weight of 294.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-3-methoxypropanoic acid is sourced from PubChem (CID 81084567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).