4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid

C16H21NO5 — CID 119171028

IUPAC4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H21NO5/c18-15(19)2-1-9-17-16(20)12-3-5-13(6-4-12)22-14-7-10-21-11-8-14/h3-6,14H,1-2,7-11H2,(H,17,20)(H,18,19)
InChIKeyISYFWCJSKXAQQL-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.84
Rot. Bonds7

About 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid

4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid (PubChem CID 119171028) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
PubChem CID119171028
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)c1ccc(OC2CCOCC2)cc1
InChIInChI=1S/C16H21NO5/c18-15(19)2-1-9-17-16(20)12-3-5-13(6-4-12)22-14-7-10-21-11-8-14/h3-6,14H,1-2,7-11H2,(H,17,20)(H,18,19)
InChIKeyISYFWCJSKXAQQL-UHFFFAOYSA-N
XLogP1.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.84
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

7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
CID 119227603
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
N-(3-hydroxycyclobutyl)-4-(oxan-4-yloxy)benzamide
CID 136582746
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
4-[1-(cyclopropanecarbonyl)piperidin-4-yl]oxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 30921211
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
2-[(4-cyclopentyloxybenzoyl)-(oxan-4-yl)amino]acetic acid
CID 167903833
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
CID 120693536
4-cyclopentyloxy-N-(2-methoxyethyl)benzamide
CID 34396260

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid (CID 119171028) is 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid is O=C(O)CCCNC(=O)c1ccc(OC2CCOCC2)cc1.
What is the InChIKey of 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
The InChIKey is ISYFWCJSKXAQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c18-15(19)2-1-9-17-16(20)12-3-5-13(6-4-12)22-14-7-10-21-11-8-14/h3-6,14H,1-2,7-11H2,(H,17,20)(H,18,19).
What are the key properties of 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid?
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid has a molecular weight of 307.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid is sourced from PubChem (CID 119171028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).