4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid

C13H21N3O5 — CID 163359063

IUPAC4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCNC(=O)C1CCC(=O)N1
InChIInChI=1S/C13H21N3O5/c17-10(14-7-2-4-12(19)20)3-1-8-15-13(21)9-5-6-11(18)16-9/h9H,1-8H2,(H,14,17)(H,15,21)(H,16,18)(H,19,20)
InChIKeyOPTAWYCEVQZROP-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.86
Rot. Bonds9

About 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid

4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid (PubChem CID 163359063) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid
PubChem CID163359063
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)CCCNC(=O)C1CCC(=O)N1
InChIInChI=1S/C13H21N3O5/c17-10(14-7-2-4-12(19)20)3-1-8-15-13(21)9-5-6-11(18)16-9/h9H,1-8H2,(H,14,17)(H,15,21)(H,16,18)(H,19,20)
InChIKeyOPTAWYCEVQZROP-UHFFFAOYSA-N
XLogP-0.86
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Glu-Glu
CID 439500
PT-630
CID 11673176
Gln-Gln
CID 7010588
5-oxo-L-prolyl-L-glutamine
CID 11010621
Glycyl-prolyl-glutamic acid
CID 3080768
Gln-Ala
CID 9813211
Glu-Pro
CID 11218768
N-(Hydroxy(pyrrolidin-2-yl)methylidene)alanine
CID 418041
L-Prolyl-L-valine
CID 152307
Ala-Pro-Glu
CID 44408970
(2R)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 9922398
Pro-val
CID 142984

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid?
The IUPAC name of 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid (CID 163359063) is 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid.
What is the SMILES notation for 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid?
The canonical SMILES for 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid is O=C(O)CCCNC(=O)CCCNC(=O)C1CCC(=O)N1.
What is the InChIKey of 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid?
The InChIKey is OPTAWYCEVQZROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c17-10(14-7-2-4-12(19)20)3-1-8-15-13(21)9-5-6-11(18)16-9/h9H,1-8H2,(H,14,17)(H,15,21)(H,16,18)(H,19,20).
What are the key properties of 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid?
4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid has a molecular weight of 299.33 g/mol, XLogP of -0.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-oxopyrrolidine-2-carbonyl)amino]butanoylamino]butanoic acid is sourced from PubChem (CID 163359063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).