4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid

C14H20N4O8 — CID 66840251

IUPAC4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)C1NC(=O)C(C(=O)C(N)CCC(=O)O)NC1=O
InChIInChI=1S/C14H20N4O8/c15-5(1-3-7(19)20)11(23)9-13(25)18-10(14(26)17-9)12(24)6(16)2-4-8(21)22/h5-6,9-10H,1-4,15-16H2,(H,17,26)(H,18,25)(H,19,20)(H,21,22)
InChIKeyDJUFQSSLTVQDBT-UHFFFAOYSA-N
MW372.33 g/mol
LogP-3.51
Rot. Bonds10

About 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid

4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid (PubChem CID 66840251) has the molecular formula C14H20N4O8 and a molecular weight of 372.33 g/mol. Its IUPAC name is 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid
PubChem CID66840251
Molecular FormulaC14H20N4O8
Molecular Weight372.33 g/mol
Exact Mass372.13
IUPAC Name4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid
SMILESNC(CCC(=O)O)C(=O)C1NC(=O)C(C(=O)C(N)CCC(=O)O)NC1=O
InChIInChI=1S/C14H20N4O8/c15-5(1-3-7(19)20)11(23)9-13(25)18-10(14(26)17-9)12(24)6(16)2-4-8(21)22/h5-6,9-10H,1-4,15-16H2,(H,17,26)(H,18,25)(H,19,20)(H,21,22)
InChIKeyDJUFQSSLTVQDBT-UHFFFAOYSA-N
XLogP-3.51
TPSA218.98 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.33
LogP ≤ 5-3.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(4S)-4-amino-5-cyclopropylidene-5-hydroxypentanoic acid
CID 89012099
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976
(2R)-2-aminopentanedioic acid;hydrate
CID 87451212
(4R)-4,5-diamino-5-oxopentanoic acid
CID 5288447
2-aminopentanedioic acid;hexahydrate
CID 173177476
2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(4S)-4,5-diamino-5-oxopentanoic acid
CID 22802675
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid?
The IUPAC name of 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid (CID 66840251) is 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid is NC(CCC(=O)O)C(=O)C1NC(=O)C(C(=O)C(N)CCC(=O)O)NC1=O.
What is the InChIKey of 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid?
The InChIKey is DJUFQSSLTVQDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O8/c15-5(1-3-7(19)20)11(23)9-13(25)18-10(14(26)17-9)12(24)6(16)2-4-8(21)22/h5-6,9-10H,1-4,15-16H2,(H,17,26)(H,18,25)(H,19,20)(H,21,22).
What are the key properties of 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid?
4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid has a molecular weight of 372.33 g/mol, XLogP of -3.51, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[5-(2-amino-4-carboxybutanoyl)-3,6-dioxopiperazin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 66840251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).