(2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid

C11H15NO5 — CID 61153156

IUPAC(2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid
SMILESCC=CC=CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H15NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h2-5,8H,6-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyFWMJSVWAGHCFOX-QMMMGPOBSA-N
MW241.24 g/mol
LogP0.55
Rot. Bonds7

About (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid

(2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid (PubChem CID 61153156) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid
PubChem CID61153156
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name(2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid
SMILESCC=CC=CC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H15NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h2-5,8H,6-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyFWMJSVWAGHCFOX-QMMMGPOBSA-N
XLogP0.55
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid (CID 61153156) is (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid is CC=CC=CC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid?
The InChIKey is FWMJSVWAGHCFOX-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h2-5,8H,6-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid?
(2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid has a molecular weight of 241.24 g/mol, XLogP of 0.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hexa-2,4-dienoylamino)pentanedioic acid is sourced from PubChem (CID 61153156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).