3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid

C15H19NO5 — CID 97324518

IUPAC3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)N(C)CCC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5/c1-10(15(19)16(2)6-5-14(17)18)11-3-4-12-13(9-11)21-8-7-20-12/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyDYMKXSDBQRXICY-SNVBAGLBSA-N
MW293.32 g/mol
LogP1.49
Rot. Bonds5

About 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid

3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid (PubChem CID 97324518) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
PubChem CID97324518
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid
SMILESC[C@@H](C(=O)N(C)CCC(=O)O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H19NO5/c1-10(15(19)16(2)6-5-14(17)18)11-3-4-12-13(9-11)21-8-7-20-12/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)/t10-/m1/s1
InChIKeyDYMKXSDBQRXICY-SNVBAGLBSA-N
XLogP1.49
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 ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl(2-naphthalen-2-ylpropanoyl)amino]propanoic acid
CID 119362623
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoyl-methylamino]propanoic acid
CID 119362739
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanehydrazide
CID 116843838
3-[1-(1,3-benzodioxol-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65056673
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]-methylamino]propanoic acid
CID 119362392
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylhexanoic acid
CID 82045596
3-[methyl(2-thiophen-3-ylpropanoyl)amino]propanoic acid
CID 115731293
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 171797905
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid (CID 97324518) is 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid is C[C@@H](C(=O)N(C)CCC(=O)O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid?
The InChIKey is DYMKXSDBQRXICY-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19NO5/c1-10(15(19)16(2)6-5-14(17)18)11-3-4-12-13(9-11)21-8-7-20-12/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)/t10-/m1/s1.
What are the key properties of 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid?
3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]-methylamino]propanoic acid is sourced from PubChem (CID 97324518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).