(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid

C16H21NO4 — CID 120692826

IUPAC(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-5-9-14(16(19)20)17-15(18)11(2)12-7-6-8-13(10-12)21-3/h4-8,10-11,14H,9H2,1-3H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyRGZNRFCVVBDQFR-SNAWJCMRSA-N
MW291.35 g/mol
LogP2.33
Rot. Bonds7

About (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid

(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid (PubChem CID 120692826) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
PubChem CID120692826
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)C(C)c1cccc(OC)c1)C(=O)O
InChIInChI=1S/C16H21NO4/c1-4-5-9-14(16(19)20)17-15(18)11(2)12-7-6-8-13(10-12)21-3/h4-8,10-11,14H,9H2,1-3H3,(H,17,18)(H,19,20)/b5-4+
InChIKeyRGZNRFCVVBDQFR-SNAWJCMRSA-N
XLogP2.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-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)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[3-(4-methoxyphenyl)sulfanylpropanoylamino]hex-4-enoic acid
CID 120692650
(E)-2-[(4-methoxy-2-propan-2-yloxybenzoyl)amino]hex-4-enoic acid
CID 120694213
2-(3-methoxyphenyl)-N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)propanamide
CID 138015020
7-[2-(3-methoxyphenyl)propanoylamino]heptanoic acid
CID 119350863
(E)-2-[2-(1-benzofuran-2-yl)propanoylamino]hex-4-enoic acid
CID 120693745
(2R)-N-[bis(2-methoxyphenyl)methyl]-2-(3-methoxyphenyl)propanamide
CID 175077075
N-(1-aminohexan-2-yl)-2-(3-methoxyphenyl)propanamide;hydrochloride
CID 119665599
(E)-2-[[2-(2,6-difluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120694231
(E)-2-[[2-(2-fluorophenyl)acetyl]amino]hex-4-enoic acid
CID 120693171
N-(2-hydroxypropoxy)-2-(3-methoxyphenyl)propanamide
CID 138015024
(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
CID 120693743

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid?
The IUPAC name of (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid (CID 120692826) is (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid is C/C=C/CC(NC(=O)C(C)c1cccc(OC)c1)C(=O)O.
What is the InChIKey of (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid?
The InChIKey is RGZNRFCVVBDQFR-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H21NO4/c1-4-5-9-14(16(19)20)17-15(18)11(2)12-7-6-8-13(10-12)21-3/h4-8,10-11,14H,9H2,1-3H3,(H,17,18)(H,19,20)/b5-4+.
What are the key properties of (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid?
(E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-(3-methoxyphenyl)propanoylamino]hex-4-enoic acid is sourced from PubChem (CID 120692826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).