2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid

C14H16BrNO3 — CID 43630920

IUPAC2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H16BrNO3/c1-2-4-12(14(18)19)16-13(17)8-7-10-5-3-6-11(15)9-10/h3,5-9,12H,2,4H2,1H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyILASKGKQBTUBOT-BQYQJAHWSA-N
MW326.19 g/mol
LogP2.83
Rot. Bonds6

About 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid

2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43630920) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43630920
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid
SMILESCCCC(NC(=O)/C=C/c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C14H16BrNO3/c1-2-4-12(14(18)19)16-13(17)8-7-10-5-3-6-11(15)9-10/h3,5-9,12H,2,4H2,1H3,(H,16,17)(H,18,19)/b8-7+
InChIKeyILASKGKQBTUBOT-BQYQJAHWSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876
2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630929
(2R)-2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562763
2-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630606
5-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]octanoic acid
CID 167539160
(2R)-2-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562743
5-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]hexanoic acid
CID 82854622
2-[[(E)-3-(3,5-dichlorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630849
(2R)-2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107562981
2-[[(E)-3-(3-cyanophenyl)prop-2-enoyl]amino]hexanoic acid
CID 43469811
(E)-N-benzhydryl-3-(3-bromophenyl)prop-2-enamide
CID 7930993
(2S)-2-[[(E)-3-(4-carbamoylphenyl)prop-2-enoyl]amino]pentanoic acid
CID 107563899

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid (CID 43630920) is 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid is CCCC(NC(=O)/C=C/c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is ILASKGKQBTUBOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-2-4-12(14(18)19)16-13(17)8-7-10-5-3-6-11(15)9-10/h3,5-9,12H,2,4H2,1H3,(H,16,17)(H,18,19)/b8-7+.
What are the key properties of 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid?
2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43630920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).