4-amino-5,7-dioxoheptanoic acid

C7H11NO4 — CID 174506159

IUPAC4-amino-5,7-dioxoheptanoic acid
SMILESNC(CCC(=O)O)C(=O)CC=O
InChIInChI=1S/C7H11NO4/c8-5(1-2-7(11)12)6(10)3-4-9/h4-5H,1-3,8H2,(H,11,12)
InChIKeyRYUGKRNUUFUMDU-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.66
Rot. Bonds6

About 4-amino-5,7-dioxoheptanoic acid

4-amino-5,7-dioxoheptanoic acid (PubChem CID 174506159) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 4-amino-5,7-dioxoheptanoic acid.

Molecular Properties

Compound Name4-amino-5,7-dioxoheptanoic acid
PubChem CID174506159
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name4-amino-5,7-dioxoheptanoic acid
SMILESNC(CCC(=O)O)C(=O)CC=O
InChIInChI=1S/C7H11NO4/c8-5(1-2-7(11)12)6(10)3-4-9/h4-5H,1-3,8H2,(H,11,12)
InChIKeyRYUGKRNUUFUMDU-UHFFFAOYSA-N
XLogP-0.66
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-aminopentanedioic acid;bis(butanedioic acid)
CID 174955338
(2R)-2-aminopentanedioic acid;formamide
CID 87175197
(4S)-4-amino-6-chloro-5-oxohexanoic acid
CID 14655222
(4S)-4-amino-5-oxooctanoic acid
CID 90935550
(4S)-4-amino-5-oxohenicosanedioic acid
CID 90040978
4-amino-8-(2-amino-2-carboxyethyl)sulfanyl-5-oxooct-7-enoic acid
CID 139486710
(2R)-2-amino(1,2,3,4,5-13C5)pentanedioic acid
CID 121494059
2-aminopentanedioic acid
CID 611
(2S)-2-aminopentanedioic acid;chromium
CID 87792997
(2S)-2-aminopentanedioic acid;trihydrochloride
CID 140679884
(2S)-2-aminopentanedioic acid;heptahydrate
CID 156766287
(2S)-2-aminopentanedioic acid;hydrobromide
CID 87753976

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,7-dioxoheptanoic acid?
The IUPAC name of 4-amino-5,7-dioxoheptanoic acid (CID 174506159) is 4-amino-5,7-dioxoheptanoic acid.
What is the SMILES notation for 4-amino-5,7-dioxoheptanoic acid?
The canonical SMILES for 4-amino-5,7-dioxoheptanoic acid is NC(CCC(=O)O)C(=O)CC=O.
What is the InChIKey of 4-amino-5,7-dioxoheptanoic acid?
The InChIKey is RYUGKRNUUFUMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c8-5(1-2-7(11)12)6(10)3-4-9/h4-5H,1-3,8H2,(H,11,12).
What are the key properties of 4-amino-5,7-dioxoheptanoic acid?
4-amino-5,7-dioxoheptanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,7-dioxoheptanoic acid is sourced from PubChem (CID 174506159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).