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

C7H13NO2 — CID 21292230

IUPAC(E)-3-(butylamino)prop-2-enoic acid
SMILESCCCCN/C=C/C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-5-8-6-4-7(9)10/h4,6,8H,2-3,5H2,1H3,(H,9,10)/b6-4+
InChIKeySOPNERMWBOJFTQ-GQCTYLIASA-N
MW143.19 g/mol
LogP0.97
Rot. Bonds5

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

(E)-3-(butylamino)prop-2-enoic acid (PubChem CID 21292230) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (E)-3-(butylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(butylamino)prop-2-enoic acid
PubChem CID21292230
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(E)-3-(butylamino)prop-2-enoic acid
SMILESCCCCN/C=C/C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-5-8-6-4-7(9)10/h4,6,8H,2-3,5H2,1H3,(H,9,10)/b6-4+
InChIKeySOPNERMWBOJFTQ-GQCTYLIASA-N
XLogP0.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.97
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-(butylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(butylamino)prop-2-enoic acid (CID 21292230) is (E)-3-(butylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(butylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(butylamino)prop-2-enoic acid is CCCCN/C=C/C(=O)O.
What is the InChIKey of (E)-3-(butylamino)prop-2-enoic acid?
The InChIKey is SOPNERMWBOJFTQ-GQCTYLIASA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-5-8-6-4-7(9)10/h4,6,8H,2-3,5H2,1H3,(H,9,10)/b6-4+.
What are the key properties of (E)-3-(butylamino)prop-2-enoic acid?
(E)-3-(butylamino)prop-2-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(butylamino)prop-2-enoic acid is sourced from PubChem (CID 21292230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).