4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid

C14H19NO4 — CID 66097078

IUPAC4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
SMILESCC(N)C(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-9(15)11(8-14(16)17)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,9,11H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeySBTZAQJMBFVKML-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.75
Rot. Bonds4

About 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid

4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid (PubChem CID 66097078) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid.

Molecular Properties

Compound Name4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
PubChem CID66097078
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid
SMILESCC(N)C(CC(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H19NO4/c1-9(15)11(8-14(16)17)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,9,11H,2,5-6,8,15H2,1H3,(H,16,17)
InChIKeySBTZAQJMBFVKML-UHFFFAOYSA-N
XLogP1.75
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutanoate
CID 62394868
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(ethylamino)propanoic acid
CID 65234367
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
ethyl 3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoate
CID 3560607
3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpropanehydrazide
CID 116849196
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid?
The IUPAC name of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid (CID 66097078) is 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid.
What is the SMILES notation for 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid?
The canonical SMILES for 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid is CC(N)C(CC(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid?
The InChIKey is SBTZAQJMBFVKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(15)11(8-14(16)17)10-3-4-12-13(7-10)19-6-2-5-18-12/h3-4,7,9,11H,2,5-6,8,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid?
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanoic acid is sourced from PubChem (CID 66097078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).