(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid

C15H19NO5 — CID 61136652

IUPAC(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
SMILESCC1Oc2ccccc2OC1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H19NO5/c1-8(2)12(15(18)19)16-14(17)13-9(3)20-10-6-4-5-7-11(10)21-13/h4-9,12-13H,1-3H3,(H,16,17)(H,18,19)/t9?,12-,13?/m0/s1
InChIKeyGQJDLPNLNREBME-YHECAPGISA-N
MW293.32 g/mol
LogP1.44
Rot. Bonds4

About (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid

(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid (PubChem CID 61136652) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
PubChem CID61136652
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid
SMILESCC1Oc2ccccc2OC1C(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C15H19NO5/c1-8(2)12(15(18)19)16-14(17)13-9(3)20-10-6-4-5-7-11(10)21-13/h4-9,12-13H,1-3H3,(H,16,17)(H,18,19)/t9?,12-,13?/m0/s1
InChIKeyGQJDLPNLNREBME-YHECAPGISA-N
XLogP1.44
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-(1-phenylethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51284843
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
2-methyl-N-(1-phenylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46808058
(2S,3R)-N-[(1S)-1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94629645
(2S,3S)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93239792
(2R,3S)-2-methyl-N-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 93241067
2-benzyl-3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]propanoic acid
CID 119234028
N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
N-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55890215
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylcarbamoylamino)-3-methylbutanoic acid
CID 79010010
(2R,3S)-2-methyl-N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94508687

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid (CID 61136652) is (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid is CC1Oc2ccccc2OC1C(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid?
The InChIKey is GQJDLPNLNREBME-YHECAPGISA-N. The full InChI is InChI=1S/C15H19NO5/c1-8(2)12(15(18)19)16-14(17)13-9(3)20-10-6-4-5-7-11(10)21-13/h4-9,12-13H,1-3H3,(H,16,17)(H,18,19)/t9?,12-,13?/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid?
(2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61136652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).