(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

C14H16BrNO5 — CID 63649887

IUPAC(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H16BrNO5/c1-8(17)16-11(7-13(18)19)9-5-10(15)14-12(6-9)20-3-2-4-21-14/h5-6,11H,2-4,7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyJJYRFVWJUYMRRO-NSHDSACASA-N
MW358.19 g/mol
LogP2.26
Rot. Bonds4

About (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid

(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (PubChem CID 63649887) has the molecular formula C14H16BrNO5 and a molecular weight of 358.19 g/mol. Its IUPAC name is (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
PubChem CID63649887
Molecular FormulaC14H16BrNO5
Molecular Weight358.19 g/mol
Exact Mass357.02
IUPAC Name(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
SMILESCC(=O)N[C@@H](CC(=O)O)c1cc(Br)c2c(c1)OCCCO2
InChIInChI=1S/C14H16BrNO5/c1-8(17)16-11(7-13(18)19)9-5-10(15)14-12(6-9)20-3-2-4-21-14/h5-6,11H,2-4,7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1
InChIKeyJJYRFVWJUYMRRO-NSHDSACASA-N
XLogP2.26
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.19
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-hydroxypropanoic acid
CID 62395120
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
(3S)-3-acetamido-3-(7-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 78947545
2-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-hydroxymethyl]butanoic acid
CID 62399239
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(prop-2-ynylamino)acetic acid
CID 62354931
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetic acid
CID 43754308
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-dimethylacetamide
CID 62224803
2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
CID 65382339
2-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-chloro-N,N-diethylacetamide
CID 62224443
3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2,2-difluoro-3-hydroxypropanoic acid
CID 62398451
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The IUPAC name of (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid (CID 63649887) is (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid.
What is the SMILES notation for (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The canonical SMILES for (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is CC(=O)N[C@@H](CC(=O)O)c1cc(Br)c2c(c1)OCCCO2.
What is the InChIKey of (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
The InChIKey is JJYRFVWJUYMRRO-NSHDSACASA-N. The full InChI is InChI=1S/C14H16BrNO5/c1-8(17)16-11(7-13(18)19)9-5-10(15)14-12(6-9)20-3-2-4-21-14/h5-6,11H,2-4,7H2,1H3,(H,16,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid?
(3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid has a molecular weight of 358.19 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-3-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid is sourced from PubChem (CID 63649887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).