3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid

C14H17N3O4 — CID 106191844

IUPAC3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)NC1CNC(=O)C1)c1ccccc1
InChIInChI=1S/C14H17N3O4/c18-12-6-10(8-15-12)16-14(21)17-11(7-13(19)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyYFOVXXOYCMJMLO-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.39
Rot. Bonds5

About 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid

3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid (PubChem CID 106191844) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid
PubChem CID106191844
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid
SMILESO=C(O)CC(NC(=O)NC1CNC(=O)C1)c1ccccc1
InChIInChI=1S/C14H17N3O4/c18-12-6-10(8-15-12)16-14(21)17-11(7-13(19)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,18)(H,19,20)(H2,16,17,21)
InChIKeyYFOVXXOYCMJMLO-UHFFFAOYSA-N
XLogP0.39
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[(5-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 114156262
3-amino-N-(5-oxopyrrolidin-3-yl)-2-phenylpropanamide
CID 106186177
(2R)-3-hydroxy-2-[(5-oxopyrrolidin-3-yl)carbamoylamino]propanoic acid
CID 106192063
2-amino-N-(5-oxopyrrolidin-3-yl)-3-phenylpropanamide
CID 106187812
1-[(3R)-5-oxopyrrolidin-3-yl]-3-(2-phenylethyl)urea
CID 95985030
3-[(5-oxopyrrolidine-2-carbonyl)amino]-3-phenylpropanoic acid
CID 24690464
(2S)-3-cyclopropyl-2-[(5-oxopyrrolidin-3-yl)carbamoylamino]propanoic acid
CID 112734945
(2R)-2-[(5-oxopyrrolidin-3-yl)carbamoylamino]pentanoic acid
CID 106192089
4-(1-phenylpentylamino)pyrrolidin-2-one
CID 106183225
1-cyclopent-3-en-1-yl-3-[(1S)-2-hydroxy-1-phenylethyl]urea
CID 75483809
1-amino-3-(5-oxopyrrolidin-3-yl)urea
CID 106197369
1-cyclobutyl-3-(1-phenylpropyl)urea
CID 113233155

Frequently Asked Questions

What is the IUPAC name of 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid (CID 106191844) is 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid is O=C(O)CC(NC(=O)NC1CNC(=O)C1)c1ccccc1.
What is the InChIKey of 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid?
The InChIKey is YFOVXXOYCMJMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-12-6-10(8-15-12)16-14(21)17-11(7-13(19)20)9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,15,18)(H,19,20)(H2,16,17,21).
What are the key properties of 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid?
3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid has a molecular weight of 291.31 g/mol, XLogP of 0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-oxopyrrolidin-3-yl)carbamoylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 106191844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).