(E)-3-(3-methylbutylamino)prop-2-enoic acid

C8H15NO2 — CID 103233303

IUPAC(E)-3-(3-methylbutylamino)prop-2-enoic acid
SMILESCC(C)CCN/C=C/C(=O)O
InChIInChI=1S/C8H15NO2/c1-7(2)3-5-9-6-4-8(10)11/h4,6-7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+
InChIKeyCEQHKQMTZYLTPQ-GQCTYLIASA-N
MW157.21 g/mol
LogP1.22
Rot. Bonds5

About (E)-3-(3-methylbutylamino)prop-2-enoic acid

(E)-3-(3-methylbutylamino)prop-2-enoic acid (PubChem CID 103233303) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (E)-3-(3-methylbutylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-methylbutylamino)prop-2-enoic acid
PubChem CID103233303
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(E)-3-(3-methylbutylamino)prop-2-enoic acid
SMILESCC(C)CCN/C=C/C(=O)O
InChIInChI=1S/C8H15NO2/c1-7(2)3-5-9-6-4-8(10)11/h4,6-7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+
InChIKeyCEQHKQMTZYLTPQ-GQCTYLIASA-N
XLogP1.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-(3-methylbutylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-methylbutylamino)prop-2-enoic acid (CID 103233303) is (E)-3-(3-methylbutylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-methylbutylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-methylbutylamino)prop-2-enoic acid is CC(C)CCN/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-methylbutylamino)prop-2-enoic acid?
The InChIKey is CEQHKQMTZYLTPQ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H15NO2/c1-7(2)3-5-9-6-4-8(10)11/h4,6-7,9H,3,5H2,1-2H3,(H,10,11)/b6-4+.
What are the key properties of (E)-3-(3-methylbutylamino)prop-2-enoic acid?
(E)-3-(3-methylbutylamino)prop-2-enoic acid has a molecular weight of 157.21 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylbutylamino)prop-2-enoic acid is sourced from PubChem (CID 103233303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).