(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid

C16H19BrClNO4 — CID 178117908

IUPAC(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
SMILESCC[C@H](Oc1cc(Cl)cc(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C16H19BrClNO4/c1-4-13(23-12-8-10(17)7-11(18)9-12)15(22)19-16(2,3)6-5-14(20)21/h5-9,13H,4H2,1-3H3,(H,19,22)(H,20,21)/b6-5+/t13-/m0/s1
InChIKeyDYXJIXYKOUZVJS-GFUIURDCSA-N
MW404.69 g/mol
LogP3.80
Rot. Bonds7

About (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid

(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid (PubChem CID 178117908) has the molecular formula C16H19BrClNO4 and a molecular weight of 404.69 g/mol. Its IUPAC name is (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
PubChem CID178117908
Molecular FormulaC16H19BrClNO4
Molecular Weight404.69 g/mol
Exact Mass403.02
IUPAC Name(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
SMILESCC[C@H](Oc1cc(Cl)cc(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O
InChIInChI=1S/C16H19BrClNO4/c1-4-13(23-12-8-10(17)7-11(18)9-12)15(22)19-16(2,3)6-5-14(20)21/h5-9,13H,4H2,1-3H3,(H,19,22)(H,20,21)/b6-5+/t13-/m0/s1
InChIKeyDYXJIXYKOUZVJS-GFUIURDCSA-N
XLogP3.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.69
LogP ≤ 53.80
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-[2-(3,5-dichlorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117843
(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117852
(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117900
(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117894
(E)-4-[2-(3-fluoro-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117836
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
2-(3,5-dichlorophenoxy)butanoyl chloride
CID 13239466
2-(3,5-dichlorophenoxy)-N-(5-dimethylsilyloxy-2,6,6-trimethylhept-3-yn-2-yl)butanamide
CID 173117126
2-[(5-chloro-3-pyridinyl)oxy]-N-(2-methylhept-3-yn-2-yl)butanamide
CID 21078391
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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid (CID 178117908) is (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid is CC[C@H](Oc1cc(Cl)cc(Br)c1)C(=O)NC(C)(C)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
The InChIKey is DYXJIXYKOUZVJS-GFUIURDCSA-N. The full InChI is InChI=1S/C16H19BrClNO4/c1-4-13(23-12-8-10(17)7-11(18)9-12)15(22)19-16(2,3)6-5-14(20)21/h5-9,13H,4H2,1-3H3,(H,19,22)(H,20,21)/b6-5+/t13-/m0/s1.
What are the key properties of (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid?
(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid has a molecular weight of 404.69 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid is sourced from PubChem (CID 178117908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).