bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid

C21H41N3O7 — CID 157237897

IUPACbis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
SMILESCC(C)C(N)=O.CC(C)C(N)=O.CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO5.2C4H9NO/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17;2*1-3(2)4(5)6/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19);2*3H,1-2H3,(H2,5,6)/t10-;;/m0../s1
InChIKeyAUVWKVJZXAXILK-XRIOVQLTSA-N
MW447.57 g/mol
LogP2.04
Rot. Bonds13

About bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid

bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid (PubChem CID 157237897) has the molecular formula C21H41N3O7 and a molecular weight of 447.57 g/mol. Its IUPAC name is bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid.

Molecular Properties

Compound Namebis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
PubChem CID157237897
Molecular FormulaC21H41N3O7
Molecular Weight447.57 g/mol
Exact Mass447.29
IUPAC Namebis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid
SMILESCC(C)C(N)=O.CC(C)C(N)=O.CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C13H23NO5.2C4H9NO/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17;2*1-3(2)4(5)6/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19);2*3H,1-2H3,(H2,5,6)/t10-;;/m0../s1
InChIKeyAUVWKVJZXAXILK-XRIOVQLTSA-N
XLogP2.04
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.04
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

2-(dodecanoylamino)pentanedioic acid;bis(hexanamide)
CID 175413316
(2S)-2-(tetradecanoylamino)pentanedioic acid
CID 18634845
2-(dodecanoylamino)pentanedioic acid;bis(hexane)
CID 175093348
(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-aminoethanol;2-(tetradecanoylamino)pentanedioic acid
CID 175329690
hexadecan-7-ol;(2S)-2-(hexadecanoylamino)pentanedioic acid
CID 175883903

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid?
The IUPAC name of bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid (CID 157237897) is bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid.
What is the SMILES notation for bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid?
The canonical SMILES for bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid is CC(C)C(N)=O.CC(C)C(N)=O.CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid?
The InChIKey is AUVWKVJZXAXILK-XRIOVQLTSA-N. The full InChI is InChI=1S/C13H23NO5.2C4H9NO/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17;2*1-3(2)4(5)6/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19);2*3H,1-2H3,(H2,5,6)/t10-;;/m0../s1.
What are the key properties of bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid?
bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid has a molecular weight of 447.57 g/mol, XLogP of 2.04, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanamide);(2S)-2-(octanoylamino)pentanedioic acid is sourced from PubChem (CID 157237897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).