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

C15H20N2O3 — CID 116676904

IUPAC2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCC(C(=O)NC(Cc1ccccc1)C(=O)O)C1CNC1
InChIInChI=1S/C15H20N2O3/c1-10(12-8-16-9-12)14(18)17-13(15(19)20)7-11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyMSIDOZSCBBYILI-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.65
Rot. Bonds6

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

2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 116676904) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID116676904
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid
SMILESCC(C(=O)NC(Cc1ccccc1)C(=O)O)C1CNC1
InChIInChI=1S/C15H20N2O3/c1-10(12-8-16-9-12)14(18)17-13(15(19)20)7-11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyMSIDOZSCBBYILI-UHFFFAOYSA-N
XLogP0.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azetidin-3-yl)-N-(1-phenylpropan-2-yl)propanamide
CID 116677788
[(2S)-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxopropan-2-yl]azanium
CID 156619966
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012
3-[[(1R)-1-carboxy-2-phenylethyl]amino]-2-methyl-3-oxopropanoic acid
CID 122065103
2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
CID 68969553
2-(2-aminopropanoylamino)-3-phenylpropanoic acid
CID 2080
(2S)-2-[(2-methyl-3-sulfanylpropanoyl)amino]-3-phenylpropanoic acid
CID 22859218
(2R)-2-[(3-amino-2-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 104902011
(2S)-2-[(2-bromo-3-methylbutanoyl)amino]-3-phenylpropanoic acid
CID 102267737
(2S)-2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanoic acid
CID 13265658
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2R)-3-phenyl-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid;hydrochloride
CID 69408420

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid (CID 116676904) is 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid is CC(C(=O)NC(Cc1ccccc1)C(=O)O)C1CNC1.
What is the InChIKey of 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is MSIDOZSCBBYILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-10(12-8-16-9-12)14(18)17-13(15(19)20)7-11-5-3-2-4-6-11/h2-6,10,12-13,16H,7-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid?
2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 276.34 g/mol, XLogP of 0.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azetidin-3-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 116676904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).