3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid

C10H12N2O6 — CID 67553790

IUPAC3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N(CC(=O)O)c1ccco1
InChIInChI=1S/C10H12N2O6/c11-6(4-8(13)14)10(17)12(5-9(15)16)7-2-1-3-18-7/h1-3,6H,4-5,11H2,(H,13,14)(H,15,16)
InChIKeyZYTWXHCDIIZNIK-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.50
Rot. Bonds6

About 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid

3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 67553790) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
PubChem CID67553790
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)N(CC(=O)O)c1ccco1
InChIInChI=1S/C10H12N2O6/c11-6(4-8(13)14)10(17)12(5-9(15)16)7-2-1-3-18-7/h1-3,6H,4-5,11H2,(H,13,14)(H,15,16)
InChIKeyZYTWXHCDIIZNIK-UHFFFAOYSA-N
XLogP-0.50
TPSA134.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid (CID 67553790) is 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid is NC(CC(=O)O)C(=O)N(CC(=O)O)c1ccco1.
What is the InChIKey of 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is ZYTWXHCDIIZNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c11-6(4-8(13)14)10(17)12(5-9(15)16)7-2-1-3-18-7/h1-3,6H,4-5,11H2,(H,13,14)(H,15,16).
What are the key properties of 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid?
3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 256.21 g/mol, XLogP of -0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[carboxymethyl(furan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 67553790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).