2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid

C13H25NO3 — CID 77101431

IUPAC2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(CCO)C(CC)CC)C(=O)O
InChIInChI=1S/C13H25NO3/c1-4-11(13(16)17)7-8-14(9-10-15)12(5-2)6-3/h7,12,15H,4-6,8-10H2,1-3H3,(H,16,17)
InChIKeyDTVZMRQPQUNODF-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.89
Rot. Bonds9

About 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid

2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid (PubChem CID 77101431) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid
PubChem CID77101431
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Name2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid
SMILESCCC(=CCN(CCO)C(CC)CC)C(=O)O
InChIInChI=1S/C13H25NO3/c1-4-11(13(16)17)7-8-14(9-10-15)12(5-2)6-3/h7,12,15H,4-6,8-10H2,1-3H3,(H,16,17)
InChIKeyDTVZMRQPQUNODF-UHFFFAOYSA-N
XLogP1.89
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid (CID 77101431) is 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid is CCC(=CCN(CCO)C(CC)CC)C(=O)O.
What is the InChIKey of 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid?
The InChIKey is DTVZMRQPQUNODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-11(13(16)17)7-8-14(9-10-15)12(5-2)6-3/h7,12,15H,4-6,8-10H2,1-3H3,(H,16,17).
What are the key properties of 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid?
2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid has a molecular weight of 243.35 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-hydroxyethyl(pentan-3-yl)amino]but-2-enoic acid is sourced from PubChem (CID 77101431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).