4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid

C13H17NO5 — CID 117421363

IUPAC4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(O)ccc2c1OCCCO2
InChIInChI=1S/C13H17NO5/c14-8(2-5-11(16)17)12-9(15)3-4-10-13(12)19-7-1-6-18-10/h3-4,8,15H,1-2,5-7,14H2,(H,16,17)
InChIKeyCTYIXHIUJQFJDU-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.42
Rot. Bonds4

About 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid

4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid (PubChem CID 117421363) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
PubChem CID117421363
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
SMILESNC(CCC(=O)O)c1c(O)ccc2c1OCCCO2
InChIInChI=1S/C13H17NO5/c14-8(2-5-11(16)17)12-9(15)3-4-10-13(12)19-7-1-6-18-10/h3-4,8,15H,1-2,5-7,14H2,(H,16,17)
InChIKeyCTYIXHIUJQFJDU-UHFFFAOYSA-N
XLogP1.42
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-amino-4-(6-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)butanoic acid
CID 117431935
4-amino-4-(9-formyl-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117447612
4-amino-4-(8-fluoro-7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid
CID 117482161
3-amino-3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propanoic acid
CID 117390640
4-amino-4-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
CID 117417148
6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
4-amino-4-(3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)butanoic acid
CID 117412991
4-amino-4-(2-fluoro-6-hydroxy-3-methylphenyl)butanoic acid
CID 84691028
4-amino-4-(4-hydroxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)butanoic acid
CID 117447611
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
4-amino-4-(3-chloro-2-fluoro-6-hydroxyphenyl)butanoic acid
CID 84706252
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The IUPAC name of 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid (CID 117421363) is 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid is NC(CCC(=O)O)c1c(O)ccc2c1OCCCO2.
What is the InChIKey of 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
The InChIKey is CTYIXHIUJQFJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c14-8(2-5-11(16)17)12-9(15)3-4-10-13(12)19-7-1-6-18-10/h3-4,8,15H,1-2,5-7,14H2,(H,16,17).
What are the key properties of 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid?
4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)butanoic acid is sourced from PubChem (CID 117421363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).