2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid

C10H15NO8 — CID 145267692

IUPAC2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C/C(=O)O.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C5H6O4/c6-3(5(9)10)1-2-4(7)8;1-9-5(8)3-2-4(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);2-3H,1H3,(H,6,7)/b;3-2+
InChIKeyJQNDJLGGUBLWGR-ZPYUXNTASA-N
MW277.23 g/mol
LogP-0.94
Rot. Bonds6

About 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid

2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid (PubChem CID 145267692) has the molecular formula C10H15NO8 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
PubChem CID145267692
Molecular FormulaC10H15NO8
Molecular Weight277.23 g/mol
Exact Mass277.08
IUPAC Name2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
SMILESCOC(=O)/C=C/C(=O)O.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C5H6O4/c6-3(5(9)10)1-2-4(7)8;1-9-5(8)3-2-4(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);2-3H,1H3,(H,6,7)/b;3-2+
InChIKeyJQNDJLGGUBLWGR-ZPYUXNTASA-N
XLogP-0.94
TPSA164.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;but-2-enedioic acid
CID 173039009
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 90412230
(E,2S)-2-amino-7-methoxy-7-oxohept-5-enoic acid
CID 146012830
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(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

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?
The IUPAC name of 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid (CID 145267692) is 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?
The canonical SMILES for 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid is COC(=O)/C=C/C(=O)O.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?
The InChIKey is JQNDJLGGUBLWGR-ZPYUXNTASA-N. The full InChI is InChI=1S/C5H9NO4.C5H6O4/c6-3(5(9)10)1-2-4(7)8;1-9-5(8)3-2-4(6)7/h3H,1-2,6H2,(H,7,8)(H,9,10);2-3H,1H3,(H,6,7)/b;3-2+.
What are the key properties of 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid?
2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid has a molecular weight of 277.23 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;(E)-4-methoxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 145267692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).