3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid

C14H16BrNO3 — CID 75513310

IUPAC3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-2-3-4-13(17)16-12(9-14(18)19)10-5-7-11(15)8-6-10/h2,5-8,12H,1,3-4,9H2,(H,16,17)(H,18,19)
InChIKeyJGUNNZSRGVHPRA-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.05
Rot. Bonds7

About 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid

3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid (PubChem CID 75513310) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
PubChem CID75513310
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid
SMILESC=CCCC(=O)NC(CC(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H16BrNO3/c1-2-3-4-13(17)16-12(9-14(18)19)10-5-7-11(15)8-6-10/h2,5-8,12H,1,3-4,9H2,(H,16,17)(H,18,19)
InChIKeyJGUNNZSRGVHPRA-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
N-[(1R)-2-hydroxy-1-phenylethyl]pent-4-enamide
CID 67310926
[(2R)-pent-4-en-2-yl] 3-(pent-4-enoylamino)-3-phenylpropanoate
CID 118866987
[2-(pent-4-enoylamino)-2-phenylethyl] 2-methylpent-4-enoate
CID 118867030
3-(4-bromophenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 2766043
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
4-O-(2-methylpropyl) 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] 2-prop-2-enylbutanedioate
CID 118867349
1-O-[(2S)-2-(4-fluorophenyl)-2-(pent-4-enoylamino)ethyl] 4-O-(2-methylpropyl) 2-prop-2-enylbutanedioate
CID 118867185
N-[1-(3-bromophenyl)ethyl]pent-4-enamide
CID 62678897
3-(pent-4-enoylamino)butanoic acid
CID 62683470
4-O-tert-butyl 1-O-[(2R)-2-(pent-4-enoylamino)-2-phenylethyl] (2S)-2-prop-2-enylbutanedioate
CID 67310391

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid (CID 75513310) is 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid is C=CCCC(=O)NC(CC(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid?
The InChIKey is JGUNNZSRGVHPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-2-3-4-13(17)16-12(9-14(18)19)10-5-7-11(15)8-6-10/h2,5-8,12H,1,3-4,9H2,(H,16,17)(H,18,19).
What are the key properties of 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid?
3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid has a molecular weight of 326.19 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(pent-4-enoylamino)propanoic acid is sourced from PubChem (CID 75513310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).