2-(furan-2-ylmethylamino)pentanedioic acid

C10H13NO5 — CID 3780876

IUPAC2-(furan-2-ylmethylamino)pentanedioic acid
SMILESO=C(O)CCC(NCc1ccco1)C(=O)O
InChIInChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyMHDOZIRRVSFXSE-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.69
Rot. Bonds7

About 2-(furan-2-ylmethylamino)pentanedioic acid

2-(furan-2-ylmethylamino)pentanedioic acid (PubChem CID 3780876) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-(furan-2-ylmethylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(furan-2-ylmethylamino)pentanedioic acid
PubChem CID3780876
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name2-(furan-2-ylmethylamino)pentanedioic acid
SMILESO=C(O)CCC(NCc1ccco1)C(=O)O
InChIInChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyMHDOZIRRVSFXSE-UHFFFAOYSA-N
XLogP0.69
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylamino)pentanedioic acid?
The IUPAC name of 2-(furan-2-ylmethylamino)pentanedioic acid (CID 3780876) is 2-(furan-2-ylmethylamino)pentanedioic acid.
What is the SMILES notation for 2-(furan-2-ylmethylamino)pentanedioic acid?
The canonical SMILES for 2-(furan-2-ylmethylamino)pentanedioic acid is O=C(O)CCC(NCc1ccco1)C(=O)O.
What is the InChIKey of 2-(furan-2-ylmethylamino)pentanedioic acid?
The InChIKey is MHDOZIRRVSFXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c12-9(13)4-3-8(10(14)15)11-6-7-2-1-5-16-7/h1-2,5,8,11H,3-4,6H2,(H,12,13)(H,14,15).
What are the key properties of 2-(furan-2-ylmethylamino)pentanedioic acid?
2-(furan-2-ylmethylamino)pentanedioic acid has a molecular weight of 227.22 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylamino)pentanedioic acid is sourced from PubChem (CID 3780876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).