2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid

C14H19NO4 — CID 117417133

IUPAC2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
SMILESCC(C)c1cc2c(cc1C(N)C(=O)O)OCCCO2
InChIInChI=1S/C14H19NO4/c1-8(2)9-6-11-12(19-5-3-4-18-11)7-10(9)13(15)14(16)17/h6-8,13H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyFVZUQBLJLKDBHL-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.06
Rot. Bonds3

About 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid

2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid (PubChem CID 117417133) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
PubChem CID117417133
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
SMILESCC(C)c1cc2c(cc1C(N)C(=O)O)OCCCO2
InChIInChI=1S/C14H19NO4/c1-8(2)9-6-11-12(19-5-3-4-18-11)7-10(9)13(15)14(16)17/h6-8,13H,3-5,15H2,1-2H3,(H,16,17)
InChIKeyFVZUQBLJLKDBHL-UHFFFAOYSA-N
XLogP2.06
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

1-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropane-1-carboxylic acid
CID 117442400
8-methyl-7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 142578042
7-bromo-8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 84712960
2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117385401
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
2-amino-2-(8-fluoro-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117395790
(E)-3-(7-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-amine
CID 117371420
3-amino-2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]propanoic acid
CID 117485386
2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)propanoic acid
CID 82582321
(2S)-2-amino-2-(6-ethoxy-1,3-benzodioxol-5-yl)acetic acid
CID 66510751
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
The IUPAC name of 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid (CID 117417133) is 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
The canonical SMILES for 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid is CC(C)c1cc2c(cc1C(N)C(=O)O)OCCCO2.
What is the InChIKey of 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
The InChIKey is FVZUQBLJLKDBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-8(2)9-6-11-12(19-5-3-4-18-11)7-10(9)13(15)14(16)17/h6-8,13H,3-5,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid?
2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid has a molecular weight of 265.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(8-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid is sourced from PubChem (CID 117417133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).