4-(oxane-4-carbonylamino)-4-phenylbutanoic acid

C16H21NO4 — CID 60825347

IUPAC4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)C1CCOCC1)c1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(19)7-6-14(12-4-2-1-3-5-12)17-16(20)13-8-10-21-11-9-13/h1-5,13-14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyIHLIOHSXZPFZEB-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.14
Rot. Bonds6

About 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid

4-(oxane-4-carbonylamino)-4-phenylbutanoic acid (PubChem CID 60825347) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
PubChem CID60825347
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)C1CCOCC1)c1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(19)7-6-14(12-4-2-1-3-5-12)17-16(20)13-8-10-21-11-9-13/h1-5,13-14H,6-11H2,(H,17,20)(H,18,19)
InChIKeyIHLIOHSXZPFZEB-UHFFFAOYSA-N
XLogP2.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
3-(4-tert-butylphenyl)-3-(oxane-4-carbonylamino)propanoic acid
CID 119209982
4-(3,4-dihydro-2H-chromene-3-carbonylamino)-4-phenylbutanoic acid
CID 119201079
4-phenyl-4-(spiro[2.2]pentane-2-carbonylamino)butanoic acid
CID 122107417
(2S)-2-(oxane-4-carbonylamino)-2-phenylacetic acid
CID 28778740
4-[3-(cyclopentanecarbonylamino)butanoylamino]-4-phenylbutanoic acid
CID 119201424
4-[(1-methyl-2-oxopiperidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 119201075
(4R)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626221
(4S)-4-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]-4-phenylbutanoic acid
CID 124626219
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
4-[(1-butanoylpiperidine-3-carbonyl)amino]-4-phenylbutanoic acid
CID 119201418

Frequently Asked Questions

What is the IUPAC name of 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid?
The IUPAC name of 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid (CID 60825347) is 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid?
The canonical SMILES for 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)C1CCOCC1)c1ccccc1.
What is the InChIKey of 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid?
The InChIKey is IHLIOHSXZPFZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(19)7-6-14(12-4-2-1-3-5-12)17-16(20)13-8-10-21-11-9-13/h1-5,13-14H,6-11H2,(H,17,20)(H,18,19).
What are the key properties of 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid?
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxane-4-carbonylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 60825347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).