2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid

C23H43N3O6 — CID 51350165

IUPAC2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid
SMILESCCCCCCCCCCCC(=O)NCCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-12-16-21(28)26-19(23(31)32)14-11-13-18(24)22(29)30/h18-19H,2-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyFTNNAQVNOZTWGK-UHFFFAOYSA-N
MW457.61 g/mol
LogP2.96
Rot. Bonds21

About 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid

2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid (PubChem CID 51350165) has the molecular formula C23H43N3O6 and a molecular weight of 457.61 g/mol. Its IUPAC name is 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid.

Molecular Properties

Compound Name2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid
PubChem CID51350165
Molecular FormulaC23H43N3O6
Molecular Weight457.61 g/mol
Exact Mass457.32
IUPAC Name2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid
SMILESCCCCCCCCCCCC(=O)NCCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-12-16-21(28)26-19(23(31)32)14-11-13-18(24)22(29)30/h18-19H,2-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
InChIKeyFTNNAQVNOZTWGK-UHFFFAOYSA-N
XLogP2.96
TPSA158.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.61
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Palmitoylglycine
CID 151008
epsilon-Acetyl-L-lysine
CID 92832
N-Acetyl-L-Lysine
CID 92907
Suberylglycine
CID 6453952
Sodium Lauroyl Glutamate
CID 23668603
Lauroyl Lysine
CID 104151
N-Stearoyl glycine
CID 95070
Ala-Lys
CID 7016106
Lauroyl Glutamic Acid
CID 93133
Triethanolamine lauroyl glutamate
CID 104536
Sodium Stearoyl Glutamate
CID 23688969
Sodium Myristoyl Glutamate
CID 56843039

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid?
The IUPAC name of 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid (CID 51350165) is 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid.
What is the SMILES notation for 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid?
The canonical SMILES for 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid is CCCCCCCCCCCC(=O)NCCCC(=O)NC(CCCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid?
The InChIKey is FTNNAQVNOZTWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O6/c1-2-3-4-5-6-7-8-9-10-15-20(27)25-17-12-16-21(28)26-19(23(31)32)14-11-13-18(24)22(29)30/h18-19H,2-17,24H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32).
What are the key properties of 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid?
2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid has a molecular weight of 457.61 g/mol, XLogP of 2.96, 21 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[4-(dodecanoylamino)butanoylamino]heptanedioic acid is sourced from PubChem (CID 51350165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).