(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid

C15H19NO4 — CID 120692689

IUPAC(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-4-8-13(15(18)19)16-14(17)10-20-12-7-5-6-11(2)9-12/h3-7,9,13H,8,10H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyZOCSGSVUXRCVTD-ONEGZZNKSA-N
MW277.32 g/mol
LogP1.91
Rot. Bonds7

About (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid (PubChem CID 120692689) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
PubChem CID120692689
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1cccc(C)c1)C(=O)O
InChIInChI=1S/C15H19NO4/c1-3-4-8-13(15(18)19)16-14(17)10-20-12-7-5-6-11(2)9-12/h3-7,9,13H,8,10H2,1-2H3,(H,16,17)(H,18,19)/b4-3+
InChIKeyZOCSGSVUXRCVTD-ONEGZZNKSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.91
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-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692841
(2S)-2-[[2-(3-methylphenoxy)acetyl]amino]hexanoic acid
CID 107144458
(E)-2-[[2-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692951
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475
2-(3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 879297
2-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 5044252
N-(1-aminopropan-2-yl)-2-(3-methylphenoxy)acetamide
CID 110834120
5-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-5-oxopentanoic acid
CID 4949760
N-methyl-2-(3-methylphenoxy)acetamide
CID 15943355
3-[[2-(3-methylphenoxy)acetyl]amino]-3-phenylpropanoic acid
CID 45461281
2-[[2-(3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 47017240

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid (CID 120692689) is (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)COc1cccc(C)c1)C(=O)O.
What is the InChIKey of (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid?
The InChIKey is ZOCSGSVUXRCVTD-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H19NO4/c1-3-4-8-13(15(18)19)16-14(17)10-20-12-7-5-6-11(2)9-12/h3-7,9,13H,8,10H2,1-2H3,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of (E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.91, 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-methylphenoxy)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).