(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid

C17H22BrNO4 — CID 178117852

IUPAC(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
SMILESCCC(Oc1cc(C)cc(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-5-14(23-13-9-11(2)8-12(18)10-13)16(22)19-17(3,4)7-6-15(20)21/h6-10,14H,5H2,1-4H3,(H,19,22)(H,20,21)/b7-6+
InChIKeyABNLJJGYSGALPU-VOTSOKGWSA-N
MW384.27 g/mol
LogP3.45
Rot. Bonds7

About (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid

(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid (PubChem CID 178117852) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
PubChem CID178117852
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
SMILESCCC(Oc1cc(C)cc(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C17H22BrNO4/c1-5-14(23-13-9-11(2)8-12(18)10-13)16(22)19-17(3,4)7-6-15(20)21/h6-10,14H,5H2,1-4H3,(H,19,22)(H,20,21)/b7-6+
InChIKeyABNLJJGYSGALPU-VOTSOKGWSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117908
(E)-4-[2-(3-fluoro-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117836
methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate
CID 178117830
(E)-4-[2-(3,5-dichlorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117843
(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117894
(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117900
(2S)-N-tert-butyl-2-(3-methylphenoxy)butanamide
CID 92672891
methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate
CID 178117837
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide
CID 87122007
N-(4-bromo-2-fluorophenyl)-2-(3,5-dimethylphenoxy)butanamide
CID 132656992
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-tert-butylbutanamide
CID 68714295

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid?
The IUPAC name of (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid (CID 178117852) is (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid is CCC(Oc1cc(C)cc(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid?
The InChIKey is ABNLJJGYSGALPU-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-5-14(23-13-9-11(2)8-12(18)10-13)16(22)19-17(3,4)7-6-15(20)21/h6-10,14H,5H2,1-4H3,(H,19,22)(H,20,21)/b7-6+.
What are the key properties of (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid?
(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid has a molecular weight of 384.27 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid is sourced from PubChem (CID 178117852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).