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

C18H22N2O5 — CID 120692841

IUPAC(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1cccc(NC(=O)C2CC2)c1)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-2-3-7-15(18(23)24)20-16(21)11-25-14-6-4-5-13(10-14)19-17(22)12-8-9-12/h2-6,10,12,15H,7-9,11H2,1H3,(H,19,22)(H,20,21)(H,23,24)/b3-2+
InChIKeyPUBWROWYOQVYHE-NSCUHMNNSA-N
MW346.38 g/mol
LogP1.95
Rot. Bonds9

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

(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid (PubChem CID 120692841) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
PubChem CID120692841
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1cccc(NC(=O)C2CC2)c1)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-2-3-7-15(18(23)24)20-16(21)11-25-14-6-4-5-13(10-14)19-17(22)12-8-9-12/h2-6,10,12,15H,7-9,11H2,1H3,(H,19,22)(H,20,21)(H,23,24)/b3-2+
InChIKeyPUBWROWYOQVYHE-NSCUHMNNSA-N
XLogP1.95
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
N-[4-[1-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55618064
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
tert-butyl (2S)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-4-methylpentanoate
CID 75380920
methyl 2-[3-(cyclopropanecarbonylamino)phenoxy]acetate
CID 47170141
N-[3-[2-(2,2-diphenylethylamino)-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616709
1-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]cyclopropane-1-carboxylic acid
CID 75445818
N-[3-[2-[1-(4-methoxyphenyl)propylamino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 55616234
3-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]-2,2-dimethylpropanoic acid
CID 119249671
N-[3-[2-oxo-2-[[phenyl(pyridin-2-yl)methyl]amino]ethoxy]phenyl]cyclopropanecarboxamide
CID 46546333
N-[3-[2-[4-(methylcarbamoylamino)anilino]-2-oxoethoxy]phenyl]cyclopropanecarboxamide
CID 46545768
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
CID 120693475

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid (CID 120692841) is (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)COc1cccc(NC(=O)C2CC2)c1)C(=O)O.
What is the InChIKey of (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid?
The InChIKey is PUBWROWYOQVYHE-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-2-3-7-15(18(23)24)20-16(21)11-25-14-6-4-5-13(10-14)19-17(22)12-8-9-12/h2-6,10,12,15H,7-9,11H2,1H3,(H,19,22)(H,20,21)(H,23,24)/b3-2+.
What are the key properties of (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120692841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).