(2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid

C14H25NO3 — CID 142238924

IUPAC(2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid
SMILESCCC(CC[C@@H](C)NC/C(C)=C/C=C\O)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-13(14(17)18)8-7-12(3)15-10-11(2)6-5-9-16/h5-6,9,12-13,15-16H,4,7-8,10H2,1-3H3,(H,17,18)/b9-5-,11-6+/t12-,13?/m1/s1
InChIKeyLFXOXQUQIYBVBY-STROGUDESA-N
MW255.36 g/mol
LogP2.87
Rot. Bonds9

About (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid

(2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid (PubChem CID 142238924) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid
PubChem CID142238924
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid
SMILESCCC(CC[C@@H](C)NC/C(C)=C/C=C\O)C(=O)O
InChIInChI=1S/C14H25NO3/c1-4-13(14(17)18)8-7-12(3)15-10-11(2)6-5-9-16/h5-6,9,12-13,15-16H,4,7-8,10H2,1-3H3,(H,17,18)/b9-5-,11-6+/t12-,13?/m1/s1
InChIKeyLFXOXQUQIYBVBY-STROGUDESA-N
XLogP2.87
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid?
The IUPAC name of (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid (CID 142238924) is (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid.
What is the SMILES notation for (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid?
The canonical SMILES for (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid is CCC(CC[C@@H](C)NC/C(C)=C/C=C\O)C(=O)O.
What is the InChIKey of (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid?
The InChIKey is LFXOXQUQIYBVBY-STROGUDESA-N. The full InChI is InChI=1S/C14H25NO3/c1-4-13(14(17)18)8-7-12(3)15-10-11(2)6-5-9-16/h5-6,9,12-13,15-16H,4,7-8,10H2,1-3H3,(H,17,18)/b9-5-,11-6+/t12-,13?/m1/s1.
What are the key properties of (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid?
(2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-ethyl-5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]hexanoic acid is sourced from PubChem (CID 142238924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).