methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate

C19H27NO4 — CID 178117830

IUPACmethyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate
SMILESCC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NC(C)(C)/C=C/C(=O)OC
InChIInChI=1S/C19H27NO4/c1-7-16(24-15-11-13(2)10-14(3)12-15)18(22)20-19(4,5)9-8-17(21)23-6/h8-12,16H,7H2,1-6H3,(H,20,22)/b9-8+/t16-/m1/s1
InChIKeyAJCNPRFXMCEGJQ-ROJDOSBLSA-N
MW333.43 g/mol
LogP3.08
Rot. Bonds7

About methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate

methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate (PubChem CID 178117830) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate
PubChem CID178117830
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate
SMILESCC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NC(C)(C)/C=C/C(=O)OC
InChIInChI=1S/C19H27NO4/c1-7-16(24-15-11-13(2)10-14(3)12-15)18(22)20-19(4,5)9-8-17(21)23-6/h8-12,16H,7H2,1-6H3,(H,20,22)/b9-8+/t16-/m1/s1
InChIKeyAJCNPRFXMCEGJQ-ROJDOSBLSA-N
XLogP3.08
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(E)-4-[2-(3-bromo-5-methylphenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117852
(E)-4-[2-(3,5-dichlorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117843
(E)-4-[2-(4-chloro-3,5-difluorophenoxy)butanoylamino]-4-methylpent-2-enoic acid
CID 178117900
(E)-4-[[(2S)-2-(3-bromo-5-chlorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117908
(2S)-N-tert-butyl-2-(3-methylphenoxy)butanamide
CID 92672891
(E)-4-[[(2R)-2-(3-bromo-5-chloro-4-fluorophenoxy)butanoyl]amino]-4-methylpent-2-enoic acid
CID 178117894
(2R)-2-(3,5-dimethylphenoxy)butanoic acid
CID 7016341
N-tert-butyl-2-[2-(3,5-dimethylphenoxy)butanoylamino]benzamide
CID 132657650
N-cyclopentyl-2-(3,5-dimethylphenoxy)butanamide
CID 17034466
2-(3,5-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 17034416

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate?
The IUPAC name of methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate (CID 178117830) is methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate?
The canonical SMILES for methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate is CC[C@@H](Oc1cc(C)cc(C)c1)C(=O)NC(C)(C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate?
The InChIKey is AJCNPRFXMCEGJQ-ROJDOSBLSA-N. The full InChI is InChI=1S/C19H27NO4/c1-7-16(24-15-11-13(2)10-14(3)12-15)18(22)20-19(4,5)9-8-17(21)23-6/h8-12,16H,7H2,1-6H3,(H,20,22)/b9-8+/t16-/m1/s1.
What are the key properties of methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate?
methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4-methylpent-2-enoate is sourced from PubChem (CID 178117830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).