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

C15H19NO5 — CID 93310404

IUPAC4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H19NO5/c1-10-14(15(19)16(2)9-5-8-13(17)18)21-12-7-4-3-6-11(12)20-10/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,17,18)/t10-,14-/m0/s1
InChIKeyGSXURWAFHVGKCM-HZMBPMFUSA-N
MW293.32 g/mol
LogP1.54
Rot. Bonds5

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

4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid (PubChem CID 93310404) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid
PubChem CID93310404
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C15H19NO5/c1-10-14(15(19)16(2)9-5-8-13(17)18)21-12-7-4-3-6-11(12)20-10/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,17,18)/t10-,14-/m0/s1
InChIKeyGSXURWAFHVGKCM-HZMBPMFUSA-N
XLogP1.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid (CID 93310404) is 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid?
The InChIKey is GSXURWAFHVGKCM-HZMBPMFUSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10-14(15(19)16(2)9-5-8-13(17)18)21-12-7-4-3-6-11(12)20-10/h3-4,6-7,10,14H,5,8-9H2,1-2H3,(H,17,18)/t10-,14-/m0/s1.
What are the key properties of 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid?
4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 93310404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).