3-(diacetylamino)pentanedioic acid

C9H13NO6 — CID 89234095

IUPAC3-(diacetylamino)pentanedioic acid
SMILESCC(=O)N(C(C)=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13NO6/c1-5(11)10(6(2)12)7(3-8(13)14)4-9(15)16/h7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZTOVKJQOOYXXBA-UHFFFAOYSA-N
MW231.20 g/mol
LogP-0.30
Rot. Bonds5

About 3-(diacetylamino)pentanedioic acid

3-(diacetylamino)pentanedioic acid (PubChem CID 89234095) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 3-(diacetylamino)pentanedioic acid.

Molecular Properties

Compound Name3-(diacetylamino)pentanedioic acid
PubChem CID89234095
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name3-(diacetylamino)pentanedioic acid
SMILESCC(=O)N(C(C)=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13NO6/c1-5(11)10(6(2)12)7(3-8(13)14)4-9(15)16/h7H,3-4H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyZTOVKJQOOYXXBA-UHFFFAOYSA-N
XLogP-0.30
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[acetyl(butyl)amino]pentanoic acid
CID 87789164
3-[ethyl(methyl)amino]pentanoic acid
CID 63067557
3-(dimethylamino)hexanoic acid
CID 64527574
(3S)-3-hydroxy-4-methylpent-4-enoic acid
CID 75481565
3-acetylpentanedioic acid
CID 19838981
3-(C,N-dimethylcarbonimidoyl)-4-methyliminopentanoic acid
CID 90820100
3-methylbutanoic acid
CID 20849036
(3S)-3-methyl-4-oxopentanoic acid
CID 12576879
3-(dimethylamino)heptanoic acid
CID 64527773
2-[acetyl-(2-amino-3-carboxypropanoyl)amino]pentanedioic acid
CID 11989787
3-[2-hydroxyethyl(methyl)amino]pentanoic acid
CID 112708683
argon;3-methylbutanoic acid
CID 158006921

Frequently Asked Questions

What is the IUPAC name of 3-(diacetylamino)pentanedioic acid?
The IUPAC name of 3-(diacetylamino)pentanedioic acid (CID 89234095) is 3-(diacetylamino)pentanedioic acid.
What is the SMILES notation for 3-(diacetylamino)pentanedioic acid?
The canonical SMILES for 3-(diacetylamino)pentanedioic acid is CC(=O)N(C(C)=O)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-(diacetylamino)pentanedioic acid?
The InChIKey is ZTOVKJQOOYXXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6/c1-5(11)10(6(2)12)7(3-8(13)14)4-9(15)16/h7H,3-4H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 3-(diacetylamino)pentanedioic acid?
3-(diacetylamino)pentanedioic acid has a molecular weight of 231.20 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diacetylamino)pentanedioic acid is sourced from PubChem (CID 89234095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).