2,2-diacetamidopentanedioic acid

C9H14N2O6 — CID 53422761

IUPAC2,2-diacetamidopentanedioic acid
SMILESCC(=O)NC(CCC(=O)O)(NC(C)=O)C(=O)O
InChIInChI=1S/C9H14N2O6/c1-5(12)10-9(8(16)17,11-6(2)13)4-3-7(14)15/h3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)
InChIKeyVURQPINTLYPBBA-UHFFFAOYSA-N
MW246.22 g/mol
LogP-1.10
Rot. Bonds6

About 2,2-diacetamidopentanedioic acid

2,2-diacetamidopentanedioic acid (PubChem CID 53422761) has the molecular formula C9H14N2O6 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2,2-diacetamidopentanedioic acid.

Molecular Properties

Compound Name2,2-diacetamidopentanedioic acid
PubChem CID53422761
Molecular FormulaC9H14N2O6
Molecular Weight246.22 g/mol
Exact Mass246.09
IUPAC Name2,2-diacetamidopentanedioic acid
SMILESCC(=O)NC(CCC(=O)O)(NC(C)=O)C(=O)O
InChIInChI=1S/C9H14N2O6/c1-5(12)10-9(8(16)17,11-6(2)13)4-3-7(14)15/h3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17)
InChIKeyVURQPINTLYPBBA-UHFFFAOYSA-N
XLogP-1.10
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-diacetamido-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 14891773
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
(2S)-2-acetamido-2-methylbutanoic acid
CID 71355971
4,4-dimethyl-6-oxoheptanoic acid
CID 15559932
4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
CID 118343562
4,4-dimethylhexanoic acid
CID 12563914
2-acetamido-2-hydroxypropanedioic acid
CID 45122281
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
2-acetamido-2-(hydroxymethyl)propanedioic acid
CID 44720603
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107

Frequently Asked Questions

What is the IUPAC name of 2,2-diacetamidopentanedioic acid?
The IUPAC name of 2,2-diacetamidopentanedioic acid (CID 53422761) is 2,2-diacetamidopentanedioic acid.
What is the SMILES notation for 2,2-diacetamidopentanedioic acid?
The canonical SMILES for 2,2-diacetamidopentanedioic acid is CC(=O)NC(CCC(=O)O)(NC(C)=O)C(=O)O.
What is the InChIKey of 2,2-diacetamidopentanedioic acid?
The InChIKey is VURQPINTLYPBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O6/c1-5(12)10-9(8(16)17,11-6(2)13)4-3-7(14)15/h3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)(H,16,17).
What are the key properties of 2,2-diacetamidopentanedioic acid?
2,2-diacetamidopentanedioic acid has a molecular weight of 246.22 g/mol, XLogP of -1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diacetamidopentanedioic acid is sourced from PubChem (CID 53422761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).