2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid

C15H18BrNO4 — CID 81085473

IUPAC2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)/C=C/c1ccccc1Br)C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-21-10-4-7-13(15(19)20)17-14(18)9-8-11-5-2-3-6-12(11)16/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyNYDHHQOBMRIUKG-CMDGGOBGSA-N
MW356.22 g/mol
LogP2.46
Rot. Bonds8

About 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid

2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid (PubChem CID 81085473) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid
PubChem CID81085473
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)/C=C/c1ccccc1Br)C(=O)O
InChIInChI=1S/C15H18BrNO4/c1-21-10-4-7-13(15(19)20)17-14(18)9-8-11-5-2-3-6-12(11)16/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,17,18)(H,19,20)/b9-8+
InChIKeyNYDHHQOBMRIUKG-CMDGGOBGSA-N
XLogP2.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
(2R)-2-[3-(2-bromophenyl)prop-2-enoylamino]butanoic acid
CID 79023956
3-methoxy-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 81077200
2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methoxypropanoic acid
CID 81084653
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-methoxybutanoic acid
CID 115343969
2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944184
(2S)-6-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]hexanoic acid;hydrochloride
CID 67130502
diethyl 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]propanedioate
CID 25474462
3-(2-bromophenyl)-N-(2-hydroxy-1-phenylethyl)prop-2-enamide
CID 76988022
(2R)-5-amino-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-5-oxopentanoic acid
CID 107829734

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid (CID 81085473) is 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid is COCCCC(NC(=O)/C=C/c1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid?
The InChIKey is NYDHHQOBMRIUKG-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-21-10-4-7-13(15(19)20)17-14(18)9-8-11-5-2-3-6-12(11)16/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,17,18)(H,19,20)/b9-8+.
What are the key properties of 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid?
2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid has a molecular weight of 356.22 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81085473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).