3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

C8H14N2O6 — CID 64896714

IUPAC3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-7(14)4(9)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
InChIKeyNTQDELBZOMWXRS-UHFFFAOYSA-N
MW234.21 g/mol
LogP-2.26
Rot. Bonds6

About 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid

3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (PubChem CID 64896714) has the molecular formula C8H14N2O6 and a molecular weight of 234.21 g/mol. Its IUPAC name is 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
PubChem CID64896714
Molecular FormulaC8H14N2O6
Molecular Weight234.21 g/mol
Exact Mass234.09
IUPAC Name3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
SMILESCC(O)C(NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-7(14)4(9)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16)
InChIKeyNTQDELBZOMWXRS-UHFFFAOYSA-N
XLogP-2.26
TPSA149.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 5-2.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid (CID 64896714) is 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is CC(O)C(NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
The InChIKey is NTQDELBZOMWXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O6/c1-3(11)6(8(15)16)10-7(14)4(9)2-5(12)13/h3-4,6,11H,2,9H2,1H3,(H,10,14)(H,12,13)(H,15,16).
What are the key properties of 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid?
3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid has a molecular weight of 234.21 g/mol, XLogP of -2.26, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64896714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).