2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid

C14H18N2O4 — CID 166748781

IUPAC2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
SMILESNC(CCC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O4/c15-11(14(18)19)5-6-13(17)16-7-8-20-12-4-2-1-3-10(12)9-16/h1-4,11H,5-9,15H2,(H,18,19)
InChIKeyVWXZGADNVGBFJU-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.60
Rot. Bonds4

About 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid

2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid (PubChem CID 166748781) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
PubChem CID166748781
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
SMILESNC(CCC(=O)N1CCOc2ccccc2C1)C(=O)O
InChIInChI=1S/C14H18N2O4/c15-11(14(18)19)5-6-13(17)16-7-8-20-12-4-2-1-3-10(12)9-16/h1-4,11H,5-9,15H2,(H,18,19)
InChIKeyVWXZGADNVGBFJU-UHFFFAOYSA-N
XLogP0.60
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
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
3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 76988166
2-amino-5-oxo-5-(2-phenylmorpholin-4-yl)pentanoic acid
CID 166748872
(2S)-4-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonylamino)-2-hydroxybutanoic acid
CID 107839885
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 70755482
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
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
3-[3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl(ethyl)amino]propanoic acid
CID 63190578
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)hexan-2-amine
CID 63189422

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid (CID 166748781) is 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid is NC(CCC(=O)N1CCOc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid?
The InChIKey is VWXZGADNVGBFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c15-11(14(18)19)5-6-13(17)16-7-8-20-12-4-2-1-3-10(12)9-16/h1-4,11H,5-9,15H2,(H,18,19).
What are the key properties of 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid?
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid has a molecular weight of 278.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid is sourced from PubChem (CID 166748781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).