(E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid

C8H15NO3 — CID 103245625

IUPAC(E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid
SMILESCOCC(C)CN/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-7(6-12-2)5-9-4-3-8(10)11/h3-4,7,9H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyJJUKWWFCNFXQBP-ONEGZZNKSA-N
MW173.21 g/mol
LogP0.46
Rot. Bonds6

About (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid

(E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid (PubChem CID 103245625) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid
PubChem CID103245625
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid
SMILESCOCC(C)CN/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-7(6-12-2)5-9-4-3-8(10)11/h3-4,7,9H,5-6H2,1-2H3,(H,10,11)/b4-3+
InChIKeyJJUKWWFCNFXQBP-ONEGZZNKSA-N
XLogP0.46
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.46
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 (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid (CID 103245625) is (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid is COCC(C)CN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid?
The InChIKey is JJUKWWFCNFXQBP-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15NO3/c1-7(6-12-2)5-9-4-3-8(10)11/h3-4,7,9H,5-6H2,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid?
(E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3-methoxy-2-methylpropyl)amino]prop-2-enoic acid is sourced from PubChem (CID 103245625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).