2-aminopentanedioic acid;penta-1,4-dien-3-one

C10H15NO5 — CID 87566422

IUPAC2-aminopentanedioic acid;penta-1,4-dien-3-one
SMILESC=CC(=O)C=C.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C5H6O/c6-3(5(9)10)1-2-4(7)8;1-3-5(6)4-2/h3H,1-2,6H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyFDTZTHREVJSLRU-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.19
Rot. Bonds6

About 2-aminopentanedioic acid;penta-1,4-dien-3-one

2-aminopentanedioic acid;penta-1,4-dien-3-one (PubChem CID 87566422) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-aminopentanedioic acid;penta-1,4-dien-3-one.

Molecular Properties

Compound Name2-aminopentanedioic acid;penta-1,4-dien-3-one
PubChem CID87566422
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name2-aminopentanedioic acid;penta-1,4-dien-3-one
SMILESC=CC(=O)C=C.NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C5H9NO4.C5H6O/c6-3(5(9)10)1-2-4(7)8;1-3-5(6)4-2/h3H,1-2,6H2,(H,7,8)(H,9,10);3-4H,1-2H2
InChIKeyFDTZTHREVJSLRU-UHFFFAOYSA-N
XLogP0.19
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 20080191
CID 20080191
CID 59992734
CID 59992734
CID 67575397
CID 67575397
CID 87566423
CID 87566423
CID 88052791
CID 88052791
CID 88421073
CID 88421073
CID 89012097
CID 89012097
CID 158882100
CID 158882100
CID 159091788
CID 159091788
CID 159253025
CID 159253025
CID 159253026
CID 159253026
CID 160221256
CID 160221256

Frequently Asked Questions

What is the IUPAC name of 2-aminopentanedioic acid;penta-1,4-dien-3-one?
The IUPAC name of 2-aminopentanedioic acid;penta-1,4-dien-3-one (CID 87566422) is 2-aminopentanedioic acid;penta-1,4-dien-3-one.
What is the SMILES notation for 2-aminopentanedioic acid;penta-1,4-dien-3-one?
The canonical SMILES for 2-aminopentanedioic acid;penta-1,4-dien-3-one is C=CC(=O)C=C.NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-aminopentanedioic acid;penta-1,4-dien-3-one?
The InChIKey is FDTZTHREVJSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4.C5H6O/c6-3(5(9)10)1-2-4(7)8;1-3-5(6)4-2/h3H,1-2,6H2,(H,7,8)(H,9,10);3-4H,1-2H2.
What are the key properties of 2-aminopentanedioic acid;penta-1,4-dien-3-one?
2-aminopentanedioic acid;penta-1,4-dien-3-one has a molecular weight of 229.23 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminopentanedioic acid;penta-1,4-dien-3-one is sourced from PubChem (CID 87566422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).