2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid

C19H19NO8 — CID 648220

IUPAC2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid
SMILESCc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H19NO8/c1-10-12(18(23)20-13(19(24)25)3-5-17(21)22)9-15(28-10)11-2-4-14-16(8-11)27-7-6-26-14/h2,4,8-9,13H,3,5-7H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyVYJCGQYAJMWQDC-UHFFFAOYSA-N
MW389.36 g/mol
LogP2.07
Rot. Bonds7

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid

2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid (PubChem CID 648220) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid
PubChem CID648220
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Name2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid
SMILESCc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C19H19NO8/c1-10-12(18(23)20-13(19(24)25)3-5-17(21)22)9-15(28-10)11-2-4-14-16(8-11)27-7-6-26-14/h2,4,8-9,13H,3,5-7H2,1H3,(H,20,23)(H,21,22)(H,24,25)
InChIKeyVYJCGQYAJMWQDC-UHFFFAOYSA-N
XLogP2.07
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid?
The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid (CID 648220) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid is Cc1oc(-c2ccc3c(c2)OCCO3)cc1C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid?
The InChIKey is VYJCGQYAJMWQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO8/c1-10-12(18(23)20-13(19(24)25)3-5-17(21)22)9-15(28-10)11-2-4-14-16(8-11)27-7-6-26-14/h2,4,8-9,13H,3,5-7H2,1H3,(H,20,23)(H,21,22)(H,24,25).
What are the key properties of 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid?
2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid has a molecular weight of 389.36 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylfuran-3-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 648220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).