2-amino-3,3-dihydroxypentanedioic acid

C5H9NO6 — CID 87266041

IUPAC2-amino-3,3-dihydroxypentanedioic acid
SMILESNC(C(=O)O)C(O)(O)CC(=O)O
InChIInChI=1S/C5H9NO6/c6-3(4(9)10)5(11,12)1-2(7)8/h3,11-12H,1,6H2,(H,7,8)(H,9,10)
InChIKeyLJRJHVRXFQLRRD-UHFFFAOYSA-N
MW179.13 g/mol
LogP-2.45
Rot. Bonds4

About 2-amino-3,3-dihydroxypentanedioic acid

2-amino-3,3-dihydroxypentanedioic acid (PubChem CID 87266041) has the molecular formula C5H9NO6 and a molecular weight of 179.13 g/mol. Its IUPAC name is 2-amino-3,3-dihydroxypentanedioic acid.

Molecular Properties

Compound Name2-amino-3,3-dihydroxypentanedioic acid
PubChem CID87266041
Molecular FormulaC5H9NO6
Molecular Weight179.13 g/mol
Exact Mass179.04
IUPAC Name2-amino-3,3-dihydroxypentanedioic acid
SMILESNC(C(=O)O)C(O)(O)CC(=O)O
InChIInChI=1S/C5H9NO6/c6-3(4(9)10)5(11,12)1-2(7)8/h3,11-12H,1,6H2,(H,7,8)(H,9,10)
InChIKeyLJRJHVRXFQLRRD-UHFFFAOYSA-N
XLogP-2.45
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-3,3-difluoropentanedioic acid
CID 21120526
(2S)-2-amino-3,3-dihydroxybutanoic acid
CID 144692818
2-amino-3-fluoro-3-hydroxyhexanedioic acid
CID 140720905
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 86749178
(2S)-2-amino-3-hydroxypropanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 162063956
(1S)-1-aminopropane-1,2,3-tricarboxylic acid
CID 20605454
(2S,3S)-3-amino-2-hydroxy-2-propan-2-ylbutanedioic acid
CID 10857188
3,3,4,4-tetrafluoro-4-hydroxybutanoic acid
CID 174998564
2-amino-2-hydroxybutanedioic acid
CID 10313218
2-aminoacetic acid;1,2-dihydroxypropane-1,2,3-tricarboxylic acid;zinc
CID 87634826
3-formyloxy-2,3-dihydroxypentanedioic acid
CID 134309574
3-amino-3-(carboxymethyl)pentanedioic acid;hydrochloride
CID 141270736

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3-dihydroxypentanedioic acid?
The IUPAC name of 2-amino-3,3-dihydroxypentanedioic acid (CID 87266041) is 2-amino-3,3-dihydroxypentanedioic acid.
What is the SMILES notation for 2-amino-3,3-dihydroxypentanedioic acid?
The canonical SMILES for 2-amino-3,3-dihydroxypentanedioic acid is NC(C(=O)O)C(O)(O)CC(=O)O.
What is the InChIKey of 2-amino-3,3-dihydroxypentanedioic acid?
The InChIKey is LJRJHVRXFQLRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO6/c6-3(4(9)10)5(11,12)1-2(7)8/h3,11-12H,1,6H2,(H,7,8)(H,9,10).
What are the key properties of 2-amino-3,3-dihydroxypentanedioic acid?
2-amino-3,3-dihydroxypentanedioic acid has a molecular weight of 179.13 g/mol, XLogP of -2.45, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3-dihydroxypentanedioic acid is sourced from PubChem (CID 87266041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).