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

C17H23NO4 — CID 119366510

IUPAC(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCC1CCOCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4/c19-16(7-6-13-8-10-22-11-9-13)18-15(17(20)21)12-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyISXQBSMHEKIYOX-HNNXBMFYSA-N
MW305.37 g/mol
LogP2.01
Rot. Bonds7

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

(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 119366510) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID119366510
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCC1CCOCC1)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H23NO4/c19-16(7-6-13-8-10-22-11-9-13)18-15(17(20)21)12-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,18,19)(H,20,21)/t15-/m0/s1
InChIKeyISXQBSMHEKIYOX-HNNXBMFYSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367062
2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 120580724
(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3-phenylpropanoic acid
CID 15045083
3-(oxan-4-yl)-N-(1-phenylethyl)propanamide
CID 84578473
(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 54551434
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-[(3-methylphenyl)methyl]-3-[3-(oxan-4-yl)propanoylamino]propanoic acid
CID 97324615
(2S)-2-(oxan-4-ylsulfonylamino)-3-phenylpropanoic acid
CID 62048619
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid (CID 119366510) is (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid is O=C(CCC1CCOCC1)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is ISXQBSMHEKIYOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO4/c19-16(7-6-13-8-10-22-11-9-13)18-15(17(20)21)12-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H,18,19)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 305.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 119366510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).