2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid

C12H15NO8 — CID 54524209

IUPAC2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid
SMILESO=C(O)CNC(C(=O)O)C(c1ccoc1)C(CO)C(=O)O
InChIInChI=1S/C12H15NO8/c14-4-7(11(17)18)9(6-1-2-21-5-6)10(12(19)20)13-3-8(15)16/h1-2,5,7,9-10,13-14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYRYWKOVSJNRZLG-UHFFFAOYSA-N
MW301.25 g/mol
LogP-0.82
Rot. Bonds9

About 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid

2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid (PubChem CID 54524209) has the molecular formula C12H15NO8 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid.

Molecular Properties

Compound Name2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid
PubChem CID54524209
Molecular FormulaC12H15NO8
Molecular Weight301.25 g/mol
Exact Mass301.08
IUPAC Name2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid
SMILESO=C(O)CNC(C(=O)O)C(c1ccoc1)C(CO)C(=O)O
InChIInChI=1S/C12H15NO8/c14-4-7(11(17)18)9(6-1-2-21-5-6)10(12(19)20)13-3-8(15)16/h1-2,5,7,9-10,13-14H,3-4H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyYRYWKOVSJNRZLG-UHFFFAOYSA-N
XLogP-0.82
TPSA157.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 5-0.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid?
The IUPAC name of 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid (CID 54524209) is 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid.
What is the SMILES notation for 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid?
The canonical SMILES for 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid is O=C(O)CNC(C(=O)O)C(c1ccoc1)C(CO)C(=O)O.
What is the InChIKey of 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid?
The InChIKey is YRYWKOVSJNRZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO8/c14-4-7(11(17)18)9(6-1-2-21-5-6)10(12(19)20)13-3-8(15)16/h1-2,5,7,9-10,13-14H,3-4H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid?
2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid has a molecular weight of 301.25 g/mol, XLogP of -0.82, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylamino)-3-(furan-3-yl)-4-(hydroxymethyl)pentanedioic acid is sourced from PubChem (CID 54524209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).