(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid

C17H23NO5 — CID 120694213

IUPAC(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC)cc1OC(C)C)C(=O)O
InChIInChI=1S/C17H23NO5/c1-5-6-7-14(17(20)21)18-16(19)13-9-8-12(22-4)10-15(13)23-11(2)3/h5-6,8-11,14H,7H2,1-4H3,(H,18,19)(H,20,21)/b6-5+
InChIKeyCRNJTWASKZTOGI-AATRIKPKSA-N
MW321.37 g/mol
LogP2.63
Rot. Bonds8

About (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid

(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid (PubChem CID 120694213) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
PubChem CID120694213
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(OC)cc1OC(C)C)C(=O)O
InChIInChI=1S/C17H23NO5/c1-5-6-7-14(17(20)21)18-16(19)13-9-8-12(22-4)10-15(13)23-11(2)3/h5-6,8-11,14H,7H2,1-4H3,(H,18,19)(H,20,21)/b6-5+
InChIKeyCRNJTWASKZTOGI-AATRIKPKSA-N
XLogP2.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid with MolForge

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Related Compounds

(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(E)-2-[(7-methoxy-2-methylquinoline-3-carbonyl)amino]hex-4-enoic acid
CID 120693173
2-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43387212
2-[(2,4-dimethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 62480344
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)amino]hex-4-enoic acid
CID 120692557
(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
CID 120692650
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
CID 120692826
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
(E)-2-[[2-(5-methoxy-1H-indol-3-yl)acetyl]amino]hex-4-enoic acid
CID 120692677
3-[(2,4-dimethoxybenzoyl)amino]butanoic acid
CID 43240643
2-but-2-enoxy-4-methoxybenzoic acid
CID 61379318

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid (CID 120694213) is (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(OC)cc1OC(C)C)C(=O)O.
What is the InChIKey of (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid?
The InChIKey is CRNJTWASKZTOGI-AATRIKPKSA-N. The full InChI is InChI=1S/C17H23NO5/c1-5-6-7-14(17(20)21)18-16(19)13-9-8-12(22-4)10-15(13)23-11(2)3/h5-6,8-11,14H,7H2,1-4H3,(H,18,19)(H,20,21)/b6-5+.
What are the key properties of (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid?
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).