(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid

C16H18BrClFNO4 — CID 178117894

IUPAC(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
SMILESCC[C@@H](Oc1cc(Cl)c(F)c(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C16H18BrClFNO4/c1-4-12(15(23)20-16(2,3)6-5-13(21)22)24-9-7-10(17)14(19)11(18)8-9/h5-8,12H,4H2,1-3H3,(H,20,23)(H,21,22)/b6-5+/t12-/m1/s1
InChIKeyDFELVZHDKZOZKT-BTDICHCPSA-N
MW422.68 g/mol
LogP3.93
Rot. Bonds7

About (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid

(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid (PubChem CID 178117894) has the molecular formula C16H18BrClFNO4 and a molecular weight of 422.68 g/mol. Its IUPAC name is (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
PubChem CID178117894
Molecular FormulaC16H18BrClFNO4
Molecular Weight422.68 g/mol
Exact Mass421.01
IUPAC Name(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
SMILESCC[C@@H](Oc1cc(Cl)c(F)c(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C16H18BrClFNO4/c1-4-12(15(23)20-16(2,3)6-5-13(21)22)24-9-7-10(17)14(19)11(18)8-9/h5-8,12H,4H2,1-3H3,(H,20,23)(H,21,22)/b6-5+/t12-/m1/s1
InChIKeyDFELVZHDKZOZKT-BTDICHCPSA-N
XLogP3.93
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117900
(E)-4-[2-(3,5-dichlorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117843
(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
(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117852
methyl (E)-4-[2-(3-chloro-5-fluorophenoxy)butanoylamino]-4-methylpent-2-enoate
CID 178117837
methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate
CID 178117830
N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]-2-(3-methoxyquinolin-6-yl)oxybutanamide
CID 88889384
2-(3-bromo-8-methylquinolin-6-yl)oxy-N-[(1E)-1-methoxyimino-2-methylpropan-2-yl]butanamide
CID 87122007
(2S)-N-tert-butyl-2-(3-methylphenoxy)butanamide
CID 92672891
N-tert-butyl-2-(4-ethylphenoxy)butanamide
CID 53288787
2-(3-bromo-8-chloroquinolin-6-yl)oxy-N-(2-pyridin-2-ylpropan-2-yl)butanamide
CID 164525066

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
The IUPAC name of (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid (CID 178117894) is (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid is CC[C@@H](Oc1cc(Cl)c(F)c(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
The InChIKey is DFELVZHDKZOZKT-BTDICHCPSA-N. The full InChI is InChI=1S/C16H18BrClFNO4/c1-4-12(15(23)20-16(2,3)6-5-13(21)22)24-9-7-10(17)14(19)11(18)8-9/h5-8,12H,4H2,1-3H3,(H,20,23)(H,21,22)/b6-5+/t12-/m1/s1.
What are the key properties of (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid has a molecular weight of 422.68 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid is sourced from PubChem (CID 178117894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).