(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid

C16H20N2O4 — CID 54551434

IUPAC(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C1CCC(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)N1
InChIInChI=1S/C16H20N2O4/c19-14-8-6-12(17-14)7-9-15(20)18-13(16(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,19)(H,18,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyZKEDFKGVWLGGNZ-ABLWVSNPSA-N
MW304.35 g/mol
LogP0.86
Rot. Bonds7

About (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid

(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid (PubChem CID 54551434) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid
PubChem CID54551434
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid
SMILESO=C1CCC(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)N1
InChIInChI=1S/C16H20N2O4/c19-14-8-6-12(17-14)7-9-15(20)18-13(16(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,19)(H,18,20)(H,21,22)/t12?,13-/m0/s1
InChIKeyZKEDFKGVWLGGNZ-ABLWVSNPSA-N
XLogP0.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]-3-phenylpropanoic acid
CID 15045083
(2S)-2-[3-(oxan-4-yl)propanoylamino]-3-phenylpropanoic acid
CID 119366510
2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 120580724
(2R)-2-[3-(oxolan-3-yl)propanoylamino]-3-phenylpropanoic acid
CID 119367062
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
(2S)-2-(4-oxobutanoylamino)-3-phenylpropanoic acid
CID 58235472
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
(2S)-3-phenyl-2-(piperidine-4-carbonylamino)propanoic acid
CID 59706027
(2R)-2-[[8-(hydroxyamino)-8-oxooctanoyl]amino]-3-phenylpropanoic acid
CID 11024167
(2R)-3-phenyl-2-(4-phenylmethoxybutanoylamino)propanoic acid
CID 119366917

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid (CID 54551434) is (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid is O=C1CCC(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)N1.
What is the InChIKey of (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
The InChIKey is ZKEDFKGVWLGGNZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-14-8-6-12(17-14)7-9-15(20)18-13(16(21)22)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,17,19)(H,18,20)(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid?
(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid has a molecular weight of 304.35 g/mol, XLogP of 0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 54551434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).