2-(dodecanoylamino)pentanedioic acid;bis(hexane)

C29H59NO5 — CID 175093348

IUPAC2-(dodecanoylamino)pentanedioic acid;bis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5.2C6H14/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;2*1-3-5-6-4-2/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);2*3-6H2,1-2H3
InChIKeyYZXCJCYREBGUOS-UHFFFAOYSA-N
MW501.79 g/mol
LogP8.51
Rot. Bonds21

About 2-(dodecanoylamino)pentanedioic acid;bis(hexane)

2-(dodecanoylamino)pentanedioic acid;bis(hexane) (PubChem CID 175093348) has the molecular formula C29H59NO5 and a molecular weight of 501.79 g/mol. Its IUPAC name is 2-(dodecanoylamino)pentanedioic acid;bis(hexane).

Molecular Properties

Compound Name2-(dodecanoylamino)pentanedioic acid;bis(hexane)
PubChem CID175093348
Molecular FormulaC29H59NO5
Molecular Weight501.79 g/mol
Exact Mass501.44
IUPAC Name2-(dodecanoylamino)pentanedioic acid;bis(hexane)
SMILESCCCCCC.CCCCCC.CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C17H31NO5.2C6H14/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;2*1-3-5-6-4-2/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);2*3-6H2,1-2H3
InChIKeyYZXCJCYREBGUOS-UHFFFAOYSA-N
XLogP8.51
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.79
LogP ≤ 58.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
(2R)-2-(undecanoylamino)pentanedioic acid
CID 11472521
N-Myristoyl-L-glutamic acid sodium salt
CID 87532244
potassium (2R)-2-(dodecanoylamino)pentanedioic acid
CID 10270407
alumane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173075186
azane;(2S)-2-(dodecanoylamino)pentanedioic acid
CID 173170599
(2S)-2-(hexanoylamino)pentanedioic acid
CID 54368145
sodium;(2R)-2-(hexadecanoylamino)pentanedioic acid;hydride
CID 173283992
2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903
2-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
CID 157237897

Frequently Asked Questions

What is the IUPAC name of 2-(dodecanoylamino)pentanedioic acid;bis(hexane)?
The IUPAC name of 2-(dodecanoylamino)pentanedioic acid;bis(hexane) (CID 175093348) is 2-(dodecanoylamino)pentanedioic acid;bis(hexane).
What is the SMILES notation for 2-(dodecanoylamino)pentanedioic acid;bis(hexane)?
The canonical SMILES for 2-(dodecanoylamino)pentanedioic acid;bis(hexane) is CCCCCC.CCCCCC.CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-(dodecanoylamino)pentanedioic acid;bis(hexane)?
The InChIKey is YZXCJCYREBGUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO5.2C6H14/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;2*1-3-5-6-4-2/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);2*3-6H2,1-2H3.
What are the key properties of 2-(dodecanoylamino)pentanedioic acid;bis(hexane)?
2-(dodecanoylamino)pentanedioic acid;bis(hexane) has a molecular weight of 501.79 g/mol, XLogP of 8.51, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dodecanoylamino)pentanedioic acid;bis(hexane) is sourced from PubChem (CID 175093348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).