2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid

C16H21NO4 — CID 120580724

IUPAC2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCC1CCOC1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4/c18-15(7-6-13-8-9-21-11-13)17-14(16(19)20)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,18)(H,19,20)
InChIKeyYEJWKENGSDTELA-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.62
Rot. Bonds7

About 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid

2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 120580724) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID120580724
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C(CCC1CCOC1)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H21NO4/c18-15(7-6-13-8-9-21-11-13)17-14(16(19)20)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,18)(H,19,20)
InChIKeyYEJWKENGSDTELA-UHFFFAOYSA-N
XLogP1.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367062
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3-phenylpropanoic acid
CID 15045083
(2R)-2-(oxane-3-carbonylamino)-3-phenylpropanoic acid
CID 103804303
(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
N-benzhydryl-3-(oxan-4-yl)propanamide
CID 84577345
N-(2-amino-2-phenylethyl)-3-(oxolan-3-yl)propanamide
CID 119528776
3-(oxan-4-yl)-N-(1-phenylethyl)propanamide
CID 84578473
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid (CID 120580724) is 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid is O=C(CCC1CCOC1)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is YEJWKENGSDTELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(7-6-13-8-9-21-11-13)17-14(16(19)20)10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid?
2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 120580724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).