2-(6-acetamidohexanoylamino)pentanedioic acid

C13H22N2O6 — CID 60830462

IUPAC2-(6-acetamidohexanoylamino)pentanedioic acid
SMILESCC(=O)NCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-9(16)14-8-4-2-3-5-11(17)15-10(13(20)21)6-7-12(18)19/h10H,2-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyZYPVUFQMXZVKOJ-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.12
Rot. Bonds11

About 2-(6-acetamidohexanoylamino)pentanedioic acid

2-(6-acetamidohexanoylamino)pentanedioic acid (PubChem CID 60830462) has the molecular formula C13H22N2O6 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(6-acetamidohexanoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(6-acetamidohexanoylamino)pentanedioic acid
PubChem CID60830462
Molecular FormulaC13H22N2O6
Molecular Weight302.33 g/mol
Exact Mass302.15
IUPAC Name2-(6-acetamidohexanoylamino)pentanedioic acid
SMILESCC(=O)NCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C13H22N2O6/c1-9(16)14-8-4-2-3-5-11(17)15-10(13(20)21)6-7-12(18)19/h10H,2-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
InChIKeyZYPVUFQMXZVKOJ-UHFFFAOYSA-N
XLogP0.12
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
2-(6-acetamidohexanoylamino)hexanoic acid
CID 43469673
(2S)-2-[[10-[[(1S)-1,3-dicarboxypropyl]amino]-10-oxodecanoyl]amino]pentanedioic acid
CID 92974928
(2S)-2-[[6-[[(1S)-1,3-dicarboxypropyl]amino]-6-oxohexanoyl]amino]pentanedioic acid
CID 100780583
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
18-[[4-[[1-carboxy-4-oxo-4-(4-oxopentylamino)butyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 138721343
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
18-[[1-carboxy-4-[[4-[[1-carboxy-4-oxo-4-[[4-oxo-4-(pentylamino)butyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123821291
(2S)-2,6-bis[[(2S)-4-carboxy-2-(tetradecanoylamino)butanoyl]amino]hexanoic acid
CID 102099724

Frequently Asked Questions

What is the IUPAC name of 2-(6-acetamidohexanoylamino)pentanedioic acid?
The IUPAC name of 2-(6-acetamidohexanoylamino)pentanedioic acid (CID 60830462) is 2-(6-acetamidohexanoylamino)pentanedioic acid.
What is the SMILES notation for 2-(6-acetamidohexanoylamino)pentanedioic acid?
The canonical SMILES for 2-(6-acetamidohexanoylamino)pentanedioic acid is CC(=O)NCCCCCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(6-acetamidohexanoylamino)pentanedioic acid?
The InChIKey is ZYPVUFQMXZVKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O6/c1-9(16)14-8-4-2-3-5-11(17)15-10(13(20)21)6-7-12(18)19/h10H,2-8H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21).
What are the key properties of 2-(6-acetamidohexanoylamino)pentanedioic acid?
2-(6-acetamidohexanoylamino)pentanedioic acid has a molecular weight of 302.33 g/mol, XLogP of 0.12, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-acetamidohexanoylamino)pentanedioic acid is sourced from PubChem (CID 60830462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).