4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H23NO4 — CID 114168261

IUPAC4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC)C(O)CNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-10(6-2)11(15)7-14-12(16)8(3)9(4)13(17)18/h10-11,15H,5-7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOWOYZNYBJXJGPK-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.32
Rot. Bonds7

About 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 114168261) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID114168261
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCCC(CC)C(O)CNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-5-10(6-2)11(15)7-14-12(16)8(3)9(4)13(17)18/h10-11,15H,5-7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOWOYZNYBJXJGPK-UHFFFAOYSA-N
XLogP1.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107214916
4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992948
4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77055671
N-(3-ethyl-2-hydroxypentyl)-3-methylbut-2-enamide
CID 103770596
2-acetamido-N-(3-ethyl-2-hydroxypentyl)acetamide
CID 103658528
N-(3-ethyl-2-hydroxypentyl)-2-methyl-3-(methylamino)propanamide
CID 103811142
1-(3-ethyl-2-hydroxypentyl)-3-propylurea
CID 103657880
cis-(1S,2R)-2-[(3-ethyl-2-hydroxypentyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 106284398
N-(3-ethyl-2-hydroxypentyl)-2-methylhexanamide
CID 114246674
2-ethyl-N-(3-ethyl-2-hydroxypentyl)hexanamide
CID 103770593
N-(3-ethyl-2-hydroxypentyl)-2,6-dimethylbenzamide
CID 103770620
(2S)-2-amino-N-(3-ethyl-2-hydroxypentyl)-3-methylpentanamide
CID 103833109

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 114168261) is 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CCC(CC)C(O)CNC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is OWOYZNYBJXJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-10(6-2)11(15)7-14-12(16)8(3)9(4)13(17)18/h10-11,15H,5-7H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 114168261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).