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COCONUT Compound

L-aspartic acid

CNP0141839.1 · C4H7NO4 · View on COCONUT ↗

2D Structure

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Identifiers

NameL-aspartic acid
IUPAC Name(2~{S})-2-aminobutanedioic acid
COCONUT IDCNP0141839.1
CAS56-84-8, 25608-40-6, 6899-03-2, 39162-75-9, 55443-54-4
InChIKeyCKLJMWTZIZZHCS-REOHCLBHSA-N
InChIInChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
SMILESN[C@@H](CC(=O)O)C(=O)O

Properties

Molecular FormulaC4H7NO4
Molecular Weight133.10
Exact Mass133.03751
Log P (ALogP)-1.13
TPSA100.62
H-Bond Donors / Acceptors3 / 3
Rotatable Bonds3
Lipinski's Rule of 5 Violations0
QED Drug-likeness0.45
NP-likeness1.08

Classification

NP PathwayAmino acids and Peptides
NP SuperclassSmall peptides
NP ClassAminoacids
Chemical SuperclassOrganic acids and derivatives
Chemical ClassCarboxylic acids and derivatives
Chemical SubclassAmino acids, peptides, and analogues

Reported in GR-MAPs Plants

Catharanthus roseus as “Catharanthus roseus” in COCONUT
Papaver somniferum as “Papaver somniferum” in COCONUT
Nicotiana tabacum as “Nicotiana tabacum” in COCONUT
Ocimum basilicum as “Ocimum basilicum” in COCONUT
Arabidopsis thaliana as “Arabidopsis thaliana” in COCONUT
Foeniculum vulgare as “Foeniculum vulgare” in COCONUT
Mentha piperita as “Mentha X piperita” in COCONUT
Daucus carota as “Daucus carota” in COCONUT
Rosmarinus officinalis as “Rosmarinus officinalis” in COCONUT
Origanum vulgare as “Origanum vulgare” in COCONUT
Gloriosa superba as “Gloriosa superba” in COCONUT
Canabis Sativa as “Cannabis sativa” in COCONUT
Oryza sativa as “Oryza sativa” in COCONUT
Gossypium hirsutum as “Gossypium hirsutum” in COCONUT
Solanum lycopersicum as “Solanum lycopersicum” in COCONUT

References (82)

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  39. 10.1021/JF403441T
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Showing 40 of 82. See all references on COCONUT.

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.