4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid

C19H27NO5 — CID 120541660

IUPAC4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)NCC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C19H27NO5/c1-15-5-4-6-16(13-15)25-10-3-2-7-17(21)20-14-19(18(22)23)8-11-24-12-9-19/h4-6,13H,2-3,7-12,14H2,1H3,(H,20,21)(H,22,23)
InChIKeyGRTYTIAJVWLZAT-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.54
Rot. Bonds9

About 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid

4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120541660) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120541660
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid
SMILESCc1cccc(OCCCCC(=O)NCC2(C(=O)O)CCOCC2)c1
InChIInChI=1S/C19H27NO5/c1-15-5-4-6-16(13-15)25-10-3-2-7-17(21)20-14-19(18(22)23)8-11-24-12-9-19/h4-6,13H,2-3,7-12,14H2,1H3,(H,20,21)(H,22,23)
InChIKeyGRTYTIAJVWLZAT-UHFFFAOYSA-N
XLogP2.54
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-methylsulfonylphenoxy)butanoylamino]methyl]oxane-4-carboxylic acid
CID 120543312
4-[[[2-(3-acetylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541544
1-[[3-(3-bromophenoxy)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450040
N-[[1-(aminomethyl)cyclopentyl]methyl]-3-(3-methylphenoxy)propanamide
CID 115365510
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
5-(3-methylphenoxy)-N-prop-2-ynylpentanamide
CID 60584237
4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541823
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-(3-methylphenoxy)propanamide
CID 114758920
1-[2-(3-methylphenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82086841
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
1-[[4-(4-bromophenoxy)butanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449683
4-[[[2-[3-(cyclopropanecarbonylamino)phenoxy]acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543056

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid (CID 120541660) is 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid is Cc1cccc(OCCCCC(=O)NCC2(C(=O)O)CCOCC2)c1.
What is the InChIKey of 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is GRTYTIAJVWLZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-15-5-4-6-16(13-15)25-10-3-2-7-17(21)20-14-19(18(22)23)8-11-24-12-9-19/h4-6,13H,2-3,7-12,14H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid?
4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylphenoxy)pentanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).