3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid

C19H25NO4 — CID 90683087

IUPAC3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid
SMILESCC(C)CC/C=C/C=C/C(=O)Nc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C19H25NO4/c1-14(2)7-5-3-4-6-8-18(22)20-16-13-15(9-11-17(16)21)10-12-19(23)24/h3-4,6,8-9,11,13-14,21H,5,7,10,12H2,1-2H3,(H,20,22)(H,23,24)/b4-3+,8-6+
InChIKeyMMOZVGGKBLJAHT-PBOULFJWSA-N
MW331.41 g/mol
LogP3.90
Rot. Bonds9

About 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid

3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid (PubChem CID 90683087) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid
PubChem CID90683087
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid
SMILESCC(C)CC/C=C/C=C/C(=O)Nc1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C19H25NO4/c1-14(2)7-5-3-4-6-8-18(22)20-16-13-15(9-11-17(16)21)10-12-19(23)24/h3-4,6,8-9,11,13-14,21H,5,7,10,12H2,1-2H3,(H,20,22)(H,23,24)/b4-3+,8-6+
InChIKeyMMOZVGGKBLJAHT-PBOULFJWSA-N
XLogP3.90
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid (CID 90683087) is 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid is CC(C)CC/C=C/C=C/C(=O)Nc1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid?
The InChIKey is MMOZVGGKBLJAHT-PBOULFJWSA-N. The full InChI is InChI=1S/C19H25NO4/c1-14(2)7-5-3-4-6-8-18(22)20-16-13-15(9-11-17(16)21)10-12-19(23)24/h3-4,6,8-9,11,13-14,21H,5,7,10,12H2,1-2H3,(H,20,22)(H,23,24)/b4-3+,8-6+.
What are the key properties of 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid?
3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid has a molecular weight of 331.41 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-[[(2E,4E)-8-methylnona-2,4-dienoyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 90683087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).