(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid

C18H23NO4 — CID 120693475

IUPAC(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C18H23NO4/c1-2-3-8-16(18(21)22)19-17(20)12-23-15-10-9-13-6-4-5-7-14(13)11-15/h2-3,9-11,16H,4-8,12H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeySJGUFSMWDVPTOB-NSCUHMNNSA-N
MW317.39 g/mol
LogP2.48
Rot. Bonds7

About (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid

(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid (PubChem CID 120693475) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
PubChem CID120693475
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)COc1ccc2c(c1)CCCC2)C(=O)O
InChIInChI=1S/C18H23NO4/c1-2-3-8-16(18(21)22)19-17(20)12-23-15-10-9-13-6-4-5-7-14(13)11-15/h2-3,9-11,16H,4-8,12H2,1H3,(H,19,20)(H,21,22)/b3-2+
InChIKeySJGUFSMWDVPTOB-NSCUHMNNSA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.48
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-(4-cyanophenoxy)acetyl]amino]hex-4-enoic acid
CID 120692951
(E)-2-[[2-(3-methylphenoxy)acetyl]amino]hex-4-enoic acid
CID 120692689
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-methylbutan-2-yl)acetamide
CID 84602200
(E)-2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692686
N-(1-phenoxypropan-2-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 133184211
(E)-2-[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]hex-4-enoic acid
CID 120692841
(E)-2-[[2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetyl]amino]hex-4-enoic acid
CID 120693190
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(4-phenylbutan-2-yl)acetamide
CID 16552545
N-[(2-methylphenyl)-phenylmethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetamide
CID 133164015
2-(2,3-dihydro-1H-inden-5-yloxy)-N-methoxyacetamide
CID 51275231
2-[[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]methyl]butanoic acid
CID 65217775
(E)-2-[5-(4-bromophenoxy)pentanoylamino]hex-4-enoic acid
CID 120694246

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid (CID 120693475) is (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)COc1ccc2c(c1)CCCC2)C(=O)O.
What is the InChIKey of (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid?
The InChIKey is SJGUFSMWDVPTOB-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-3-8-16(18(21)22)19-17(20)12-23-15-10-9-13-6-4-5-7-14(13)11-15/h2-3,9-11,16H,4-8,12H2,1H3,(H,19,20)(H,21,22)/b3-2+.
What are the key properties of (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid?
(E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid has a molecular weight of 317.39 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)acetyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).