(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid

C13H16N2O3 — CID 115339757

IUPAC(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
SMILESNCCCC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c14-8-2-5-12(16)15-11-4-1-3-10(9-11)6-7-13(17)18/h1,3-4,6-7,9H,2,5,8,14H2,(H,15,16)(H,17,18)/b7-6+
InChIKeyGVKZTCJNVTVVDH-VOTSOKGWSA-N
MW248.28 g/mol
LogP1.46
Rot. Bonds6

About (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid

(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid (PubChem CID 115339757) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
PubChem CID115339757
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid
SMILESNCCCC(=O)Nc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C13H16N2O3/c14-8-2-5-12(16)15-11-4-1-3-10(9-11)6-7-13(17)18/h1,3-4,6-7,9H,2,5,8,14H2,(H,15,16)(H,17,18)/b7-6+
InChIKeyGVKZTCJNVTVVDH-VOTSOKGWSA-N
XLogP1.46
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
3-[3-(3-imidazol-1-ylpropanoylamino)phenyl]prop-2-enoic acid
CID 76907421
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
4-amino-N-[3-(hydroxymethyl)phenyl]butanamide
CID 43707512
(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
CID 115339094
(E)-3-[3-[(2-amino-3,3-dimethylbutanoyl)amino]phenyl]prop-2-enoic acid
CID 115867128
3-[3-[(2-pyridin-2-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 76907619
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
CID 66958346
(E)-3-[3-[(2-pyrrolidin-3-ylacetyl)amino]phenyl]prop-2-enoic acid
CID 115339792
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid (CID 115339757) is (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid is NCCCC(=O)Nc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid?
The InChIKey is GVKZTCJNVTVVDH-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-8-2-5-12(16)15-11-4-1-3-10(9-11)6-7-13(17)18/h1,3-4,6-7,9H,2,5,8,14H2,(H,15,16)(H,17,18)/b7-6+.
What are the key properties of (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid?
(E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid has a molecular weight of 248.28 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-aminobutanoylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 115339757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).