2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid

C16H21NO6 — CID 119954487

IUPAC2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C16H21NO6/c1-4-10(2)17(9-14(18)19)16(20)11-7-12(21-3)15-13(8-11)22-5-6-23-15/h7-8,10H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyBEYSHIQCVOODOE-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.79
Rot. Bonds6

About 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid

2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid (PubChem CID 119954487) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid
PubChem CID119954487
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc(OC)c2c(c1)OCCO2
InChIInChI=1S/C16H21NO6/c1-4-10(2)17(9-14(18)19)16(20)11-7-12(21-3)15-13(8-11)22-5-6-23-15/h7-8,10H,4-6,9H2,1-3H3,(H,18,19)
InChIKeyBEYSHIQCVOODOE-UHFFFAOYSA-N
XLogP1.79
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butan-2-yl-(3,4,5-trimethoxybenzoyl)amino]acetic acid
CID 119955341
5-methoxy-N-[(5-methylfuran-2-yl)methyl]-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 87047293
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066999
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[(3-bromo-4-methoxybenzoyl)-butan-2-ylamino]acetic acid
CID 60829055
2-[butan-2-yl-[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetic acid
CID 119954510
2-[[4-(2-amino-2-oxoethoxy)-3-methoxybenzoyl]-butan-2-ylamino]acetic acid
CID 119954727
[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645695
N-[2-(ethylamino)ethyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide;hydrochloride
CID 119509241
(2R)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-4-methylpentanoic acid
CID 119364420
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid (CID 119954487) is 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc(OC)c2c(c1)OCCO2.
What is the InChIKey of 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid?
The InChIKey is BEYSHIQCVOODOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-4-10(2)17(9-14(18)19)16(20)11-7-12(21-3)15-13(8-11)22-5-6-23-15/h7-8,10H,4-6,9H2,1-3H3,(H,18,19).
What are the key properties of 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid?
2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid has a molecular weight of 323.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]acetic acid is sourced from PubChem (CID 119954487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).