(4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid

C12H15N3O6 — CID 122461979

IUPAC(4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H15N3O6/c13-12(21)7(1-4-11(19)20)14-8(16)5-6-15-9(17)2-3-10(15)18/h2-3,7H,1,4-6H2,(H2,13,21)(H,14,16)(H,19,20)/t7-/m1/s1
InChIKeyNULFNEUXDJNDQD-SSDOTTSWSA-N
MW297.27 g/mol
LogP-1.86
Rot. Bonds8

About (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid

(4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid (PubChem CID 122461979) has the molecular formula C12H15N3O6 and a molecular weight of 297.27 g/mol. Its IUPAC name is (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
PubChem CID122461979
Molecular FormulaC12H15N3O6
Molecular Weight297.27 g/mol
Exact Mass297.10
IUPAC Name(4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid
SMILESNC(=O)[C@@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C12H15N3O6/c13-12(21)7(1-4-11(19)20)14-8(16)5-6-15-9(17)2-3-10(15)18/h2-3,7H,1,4-6H2,(H2,13,21)(H,14,16)(H,19,20)/t7-/m1/s1
InChIKeyNULFNEUXDJNDQD-SSDOTTSWSA-N
XLogP-1.86
TPSA146.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid?
The IUPAC name of (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid (CID 122461979) is (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid.
What is the SMILES notation for (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid?
The canonical SMILES for (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid is NC(=O)[C@@H](CCC(=O)O)NC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid?
The InChIKey is NULFNEUXDJNDQD-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H15N3O6/c13-12(21)7(1-4-11(19)20)14-8(16)5-6-15-9(17)2-3-10(15)18/h2-3,7H,1,4-6H2,(H2,13,21)(H,14,16)(H,19,20)/t7-/m1/s1.
What are the key properties of (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid?
(4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid has a molecular weight of 297.27 g/mol, XLogP of -1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-amino-4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-5-oxopentanoic acid is sourced from PubChem (CID 122461979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).