(2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid

C22H19NO9 — CID 15384406

IUPAC(2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)O
InChIInChI=1S/C22H19NO9/c1-11(22(27)28)23-19(25)10-31-13-7-15(24)20-18(8-13)32-9-14(21(20)26)12-2-3-16-17(6-12)30-5-4-29-16/h2-3,6-9,11,24H,4-5,10H2,1H3,(H,23,25)(H,27,28)/t11-/m1/s1
InChIKeyWBAHNPGYKCTDBK-LLVKDONJSA-N
MW441.39 g/mol
LogP1.90
Rot. Bonds6

About (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid

(2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid (PubChem CID 15384406) has the molecular formula C22H19NO9 and a molecular weight of 441.39 g/mol. Its IUPAC name is (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid
PubChem CID15384406
Molecular FormulaC22H19NO9
Molecular Weight441.39 g/mol
Exact Mass441.11
IUPAC Name(2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)O
InChIInChI=1S/C22H19NO9/c1-11(22(27)28)23-19(25)10-31-13-7-15(24)20-18(8-13)32-9-14(21(20)26)12-2-3-16-17(6-12)30-5-4-29-16/h2-3,6-9,11,24H,4-5,10H2,1H3,(H,23,25)(H,27,28)/t11-/m1/s1
InChIKeyWBAHNPGYKCTDBK-LLVKDONJSA-N
XLogP1.90
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.39
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid (CID 15384406) is (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid is C[C@@H](NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid?
The InChIKey is WBAHNPGYKCTDBK-LLVKDONJSA-N. The full InChI is InChI=1S/C22H19NO9/c1-11(22(27)28)23-19(25)10-31-13-7-15(24)20-18(8-13)32-9-14(21(20)26)12-2-3-16-17(6-12)30-5-4-29-16/h2-3,6-9,11,24H,4-5,10H2,1H3,(H,23,25)(H,27,28)/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid?
(2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid has a molecular weight of 441.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxyacetyl]amino]propanoic acid is sourced from PubChem (CID 15384406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).