2-aminopentanedioic acid;but-2-enedioic acid

C9H13NO8 — CID 173039009

IUPAC2-aminopentanedioic acid;but-2-enedioic acid
SMILESNC(CCC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H9NO4.C4H4O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)
InChIKeyNYBPFKCUSHIQDN-UHFFFAOYSA-N
MW263.20 g/mol
LogP-1.03
Rot. Bonds6

About 2-aminopentanedioic acid;but-2-enedioic acid

2-aminopentanedioic acid;but-2-enedioic acid (PubChem CID 173039009) has the molecular formula C9H13NO8 and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-aminopentanedioic acid;but-2-enedioic acid.

Molecular Properties

Compound Name2-aminopentanedioic acid;but-2-enedioic acid
PubChem CID173039009
Molecular FormulaC9H13NO8
Molecular Weight263.20 g/mol
Exact Mass263.06
IUPAC Name2-aminopentanedioic acid;but-2-enedioic acid
SMILESNC(CCC(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/C5H9NO4.C4H4O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8)
InChIKeyNYBPFKCUSHIQDN-UHFFFAOYSA-N
XLogP-1.03
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-1.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 145267692
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
2-aminopentanedioic acid;hexahydrate
CID 173177476
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(E)-7-amino-4-oxooct-2-enedioic acid
CID 88902082
(2R)-2-aminopentanedioic acid;formamide
CID 87175197

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;but-2-enedioic acid?
The IUPAC name of 2-aminopentanedioic acid;but-2-enedioic acid (CID 173039009) is 2-aminopentanedioic acid;but-2-enedioic acid.
What is the SMILES notation for 2-aminopentanedioic acid;but-2-enedioic acid?
The canonical SMILES for 2-aminopentanedioic acid;but-2-enedioic acid is NC(CCC(=O)O)C(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;but-2-enedioic acid?
The InChIKey is NYBPFKCUSHIQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.C4H4O4/c6-3(5(9)10)1-2-4(7)8;5-3(6)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10);1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-aminopentanedioic acid;but-2-enedioic acid?
2-aminopentanedioic acid;but-2-enedioic acid has a molecular weight of 263.20 g/mol, XLogP of -1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;but-2-enedioic acid is sourced from PubChem (CID 173039009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).