2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

C15H19NO5 — CID 63701933

IUPAC2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO5/c1-10(17)16(3)15(2,14(18)19)11-5-6-12-13(9-11)21-8-4-7-20-12/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyABSNIKXPFFHBPN-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.63
Rot. Bonds3

About 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid

2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (PubChem CID 63701933) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.

Molecular Properties

Compound Name2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
PubChem CID63701933
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
SMILESCC(=O)N(C)C(C)(C(=O)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H19NO5/c1-10(17)16(3)15(2,14(18)19)11-5-6-12-13(9-11)21-8-4-7-20-12/h5-6,9H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyABSNIKXPFFHBPN-UHFFFAOYSA-N
XLogP1.63
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[acetyl(ethyl)amino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 63702442
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63689259
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803470
2-(1,3-benzodioxol-5-yl)-2-[formyl(methyl)amino]propanoic acid
CID 63688333
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyrrolidin-1-ylpropanoic acid
CID 43803405
2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 61024544
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119358485
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The IUPAC name of 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid (CID 63701933) is 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid.
What is the SMILES notation for 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The canonical SMILES for 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is CC(=O)N(C)C(C)(C(=O)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
The InChIKey is ABSNIKXPFFHBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(17)16(3)15(2,14(18)19)11-5-6-12-13(9-11)21-8-4-7-20-12/h5-6,9H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid?
2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(methyl)amino]-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid is sourced from PubChem (CID 63701933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).