(E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid

C8H15NO3 — CID 167151205

IUPAC(E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid
SMILESCCCN(C)C(O)/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-6-9(2)7(10)4-5-8(11)12/h4-5,7,10H,3,6H2,1-2H3,(H,11,12)/b5-4+
InChIKeyABEIBCMDXLOBDG-SNAWJCMRSA-N
MW173.21 g/mol
LogP0.29
Rot. Bonds5

About (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid

(E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid (PubChem CID 167151205) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid
PubChem CID167151205
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid
SMILESCCCN(C)C(O)/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-6-9(2)7(10)4-5-8(11)12/h4-5,7,10H,3,6H2,1-2H3,(H,11,12)/b5-4+
InChIKeyABEIBCMDXLOBDG-SNAWJCMRSA-N
XLogP0.29
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid (CID 167151205) is (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid is CCCN(C)C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid?
The InChIKey is ABEIBCMDXLOBDG-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-6-9(2)7(10)4-5-8(11)12/h4-5,7,10H,3,6H2,1-2H3,(H,11,12)/b5-4+.
What are the key properties of (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid?
(E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-[methyl(propyl)amino]but-2-enoic acid is sourced from PubChem (CID 167151205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).