4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid

C18H25NO4 — CID 119201385

IUPAC4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCC1CCCCO1)c1ccccc1
InChIInChI=1S/C18H25NO4/c20-17(11-9-15-8-4-5-13-23-15)19-16(10-12-18(21)22)14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,19,20)(H,21,22)
InChIKeyMMYSDCWXESAMJW-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.06
Rot. Bonds8

About 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid

4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid (PubChem CID 119201385) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid
PubChem CID119201385
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCC1CCCCO1)c1ccccc1
InChIInChI=1S/C18H25NO4/c20-17(11-9-15-8-4-5-13-23-15)19-16(10-12-18(21)22)14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,19,20)(H,21,22)
InChIKeyMMYSDCWXESAMJW-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-methylphenyl)-3-[3-[(2S)-oxan-2-yl]propanoylamino]propanoic acid
CID 124693717
N-(2-amino-1-naphthalen-2-ylethyl)-3-(oxan-2-yl)propanamide
CID 120567831
3-[(2S)-oxolan-2-yl]-N-[phenyl(pyridin-4-yl)methyl]propanamide
CID 166301428
3-cyclopentyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 103772689
3-[(2S)-oxolan-2-yl]-N-[(3R)-3-phenylbutyl]propanamide
CID 94821729
4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-4-phenylbutanoic acid
CID 119201158
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(oxolan-2-yl)propanamide
CID 107861226
3-[(2R)-oxan-2-yl]propanoic acid;hydrochloride
CID 162327782
(2S)-4-hydroxy-2-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 107821935
4-(oxane-4-carbonylamino)-4-phenylbutanoic acid
CID 60825347
4-[3-(cyclopentanecarbonylamino)butanoylamino]-4-phenylbutanoic acid
CID 119201424
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid (CID 119201385) is 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)CCC1CCCCO1)c1ccccc1.
What is the InChIKey of 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid?
The InChIKey is MMYSDCWXESAMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c20-17(11-9-15-8-4-5-13-23-15)19-16(10-12-18(21)22)14-6-2-1-3-7-14/h1-3,6-7,15-16H,4-5,8-13H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid?
4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid has a molecular weight of 319.40 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-2-yl)propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).