2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid

C19H24N2O6 — CID 129341908

IUPAC2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C19H24N2O6/c1-13(22)21(12-17(23)24)14-4-3-8-20(9-7-14)19(25)15-5-2-6-16-18(15)27-11-10-26-16/h2,5-6,14H,3-4,7-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeySAXGVPCXNIQDDF-CQSZACIVSA-N
MW376.41 g/mol
LogP1.39
Rot. Bonds4

About 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid

2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid (PubChem CID 129341908) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
PubChem CID129341908
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid
SMILESCC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cccc3c2OCCO3)CC1
InChIInChI=1S/C19H24N2O6/c1-13(22)21(12-17(23)24)14-4-3-8-20(9-7-14)19(25)15-5-2-6-16-18(15)27-11-10-26-16/h2,5-6,14H,3-4,7-12H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeySAXGVPCXNIQDDF-CQSZACIVSA-N
XLogP1.39
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid with MolForge

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Related Compounds

2-[acetyl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)azepan-4-yl]amino]acetic acid
CID 129008295
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 43614573
1,3-benzodioxol-4-yl-[(4R)-4-methylazepan-1-yl]methanone
CID 95021274
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61408827
[3-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone;hydrochloride
CID 119593436
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
[2-(chloromethyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55187995
2-[acetyl-[1-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)azepan-4-yl]amino]acetic acid
CID 128968581
2,3-dihydro-1,4-benzodioxin-5-yl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999606
2-[acetyl-[(4R)-1-[3-(methoxymethyl)benzoyl]azepan-4-yl]amino]acetic acid
CID 129342522
2,3-dihydro-1,4-benzodioxin-5-yl-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]methanone
CID 129356194

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid?
The IUPAC name of 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid (CID 129341908) is 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid?
The canonical SMILES for 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid is CC(=O)N(CC(=O)O)[C@@H]1CCCN(C(=O)c2cccc3c2OCCO3)CC1.
What is the InChIKey of 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid?
The InChIKey is SAXGVPCXNIQDDF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-13(22)21(12-17(23)24)14-4-3-8-20(9-7-14)19(25)15-5-2-6-16-18(15)27-11-10-26-16/h2,5-6,14H,3-4,7-12H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid?
2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid has a molecular weight of 376.41 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[(4R)-1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azepan-4-yl]amino]acetic acid is sourced from PubChem (CID 129341908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).