4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid

C8H11NO6 — CID 19065649

IUPAC4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
SMILESCC(=O)C(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H11NO6/c1-4(10)7(13)15-8(14)5(9)2-3-6(11)12/h5H,2-3,9H2,1H3,(H,11,12)
InChIKeyZGASRUHPFWFDDT-UHFFFAOYSA-N
MW217.18 g/mol
LogP-1.16
Rot. Bonds5

About 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid

4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid (PubChem CID 19065649) has the molecular formula C8H11NO6 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid.

Molecular Properties

Compound Name4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
PubChem CID19065649
Molecular FormulaC8H11NO6
Molecular Weight217.18 g/mol
Exact Mass217.06
IUPAC Name4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid
SMILESCC(=O)C(=O)OC(=O)C(N)CCC(=O)O
InChIInChI=1S/C8H11NO6/c1-4(10)7(13)15-8(14)5(9)2-3-6(11)12/h5H,2-3,9H2,1H3,(H,11,12)
InChIKeyZGASRUHPFWFDDT-UHFFFAOYSA-N
XLogP-1.16
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988
4-amino-5-(2-amino-3-sulfanylpropanoyl)oxy-5-oxopentanoic acid
CID 76508278
(4R)-5-acetylperoxy-4-amino-5-oxopentanoic acid
CID 141485136
(4S)-4-amino-5-oxo-5-(2,2,2-trifluoroacetyl)oxypentanoic acid
CID 154053458
4-amino-5-oxo-5-tetracosanoyloxypentanoic acid
CID 170430901
(4S)-4-amino-5-octanoyloxy-5-oxopentanoic acid
CID 87093144
4-amino-5-[2-(dimethylamino)ethoxy]-5-oxopentanoic acid
CID 170721410
diacetyl (2S)-2-aminopentanedioate
CID 57203274
(4R)-4-amino-5-oxohexanoic acid;(2S)-2-aminopentanedioic acid;methane
CID 163711224
4-amino-5-(2-ethylhexanoyloxy)-5-oxopentanoic acid
CID 138683541
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid?
The IUPAC name of 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid (CID 19065649) is 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid.
What is the SMILES notation for 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid?
The canonical SMILES for 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid is CC(=O)C(=O)OC(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid?
The InChIKey is ZGASRUHPFWFDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO6/c1-4(10)7(13)15-8(14)5(9)2-3-6(11)12/h5H,2-3,9H2,1H3,(H,11,12).
What are the key properties of 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid?
4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid has a molecular weight of 217.18 g/mol, XLogP of -1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-oxo-5-(2-oxopropanoyloxy)pentanoic acid is sourced from PubChem (CID 19065649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).