4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid

C14H20N2O6 — CID 91530019

IUPAC4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid
SMILESC=CC=CC(=O)NCC(CC(=O)O)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H20N2O6/c1-2-3-5-11(17)16-9-10(8-13(20)21)14(22)15-7-4-6-12(18)19/h2-3,5,10H,1,4,6-9H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)
InChIKeyAHSZXTJDHRPZMB-UHFFFAOYSA-N
MW312.32 g/mol
LogP-0.08
Rot. Bonds11

About 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid

4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid (PubChem CID 91530019) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid
PubChem CID91530019
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid
SMILESC=CC=CC(=O)NCC(CC(=O)O)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H20N2O6/c1-2-3-5-11(17)16-9-10(8-13(20)21)14(22)15-7-4-6-12(18)19/h2-3,5,10H,1,4,6-9H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21)
InChIKeyAHSZXTJDHRPZMB-UHFFFAOYSA-N
XLogP-0.08
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid?
The IUPAC name of 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid (CID 91530019) is 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid.
What is the SMILES notation for 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid?
The canonical SMILES for 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid is C=CC=CC(=O)NCC(CC(=O)O)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid?
The InChIKey is AHSZXTJDHRPZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-2-3-5-11(17)16-9-10(8-13(20)21)14(22)15-7-4-6-12(18)19/h2-3,5,10H,1,4,6-9H2,(H,15,22)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid?
4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid has a molecular weight of 312.32 g/mol, XLogP of -0.08, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxypropylamino)-4-oxo-3-[(penta-2,4-dienoylamino)methyl]butanoic acid is sourced from PubChem (CID 91530019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).