(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid

C18H25NO4 — CID 120693983

IUPAC(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)(C)Cc1ccccc1OC)C(=O)O
InChIInChI=1S/C18H25NO4/c1-5-6-10-14(16(20)21)19-17(22)18(2,3)12-13-9-7-8-11-15(13)23-4/h5-9,11,14H,10,12H2,1-4H3,(H,19,22)(H,20,21)/b6-5+
InChIKeyOAAWCWNQRHNUNO-AATRIKPKSA-N
MW319.40 g/mol
LogP2.80
Rot. Bonds8

About (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid

(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid (PubChem CID 120693983) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid
PubChem CID120693983
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)(C)Cc1ccccc1OC)C(=O)O
InChIInChI=1S/C18H25NO4/c1-5-6-10-14(16(20)21)19-17(22)18(2,3)12-13-9-7-8-11-15(13)23-4/h5-9,11,14H,10,12H2,1-4H3,(H,19,22)(H,20,21)/b6-5+
InChIKeyOAAWCWNQRHNUNO-AATRIKPKSA-N
XLogP2.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
N-(2-hydroxy-2,3-dimethylpentyl)-3-(2-methoxyphenyl)-2,2-dimethylpropanamide
CID 111486022
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
3-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]-methylamino]-2-methylpropanoic acid
CID 119228891
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
N-(2-ethyl-2-hydroxybutyl)-3-(2-methoxyphenyl)-2,2-dimethylpropanamide
CID 111485941
N-[2-(ethylamino)ethyl]-3-(2-methoxyphenyl)-2,2-dimethylpropanamide
CID 119506968
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
CID 120692826
(E)-2-[(8-methoxy-2H-chromene-3-carbonyl)amino]hex-4-enoic acid
CID 120693211
2-formamido-3-(2-methoxyphenyl)-2-methylpropanoic acid
CID 63688568
(2S)-2-[(2-methoxyphenyl)methylamino]-5,5-dimethylhexanoic acid
CID 167496485

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid (CID 120693983) is (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(C)(C)Cc1ccccc1OC)C(=O)O.
What is the InChIKey of (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid?
The InChIKey is OAAWCWNQRHNUNO-AATRIKPKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-6-10-14(16(20)21)19-17(22)18(2,3)12-13-9-7-8-11-15(13)23-4/h5-9,11,14H,10,12H2,1-4H3,(H,19,22)(H,20,21)/b6-5+.
What are the key properties of (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid?
(E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).