3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate

C30H56N2O6 — CID 71526155

IUPAC3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate
SMILESCCCCCCCC(=O)NC(C(=O)OCCC(C)OC(=O)C(NC(=O)CCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C30H56N2O6/c1-8-10-12-14-16-18-25(33)31-27(22(3)4)29(35)37-21-20-24(7)38-30(36)28(23(5)6)32-26(34)19-17-15-13-11-9-2/h22-24,27-28H,8-21H2,1-7H3,(H,31,33)(H,32,34)
InChIKeyPJZYCALRCIHWRN-UHFFFAOYSA-N
MW540.79 g/mol
LogP5.85
Rot. Bonds22

About 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate

3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate (PubChem CID 71526155) has the molecular formula C30H56N2O6 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate.

Molecular Properties

Compound Name3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate
PubChem CID71526155
Molecular FormulaC30H56N2O6
Molecular Weight540.79 g/mol
Exact Mass540.41
IUPAC Name3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate
SMILESCCCCCCCC(=O)NC(C(=O)OCCC(C)OC(=O)C(NC(=O)CCCCCCC)C(C)C)C(C)C
InChIInChI=1S/C30H56N2O6/c1-8-10-12-14-16-18-25(33)31-27(22(3)4)29(35)37-21-20-24(7)38-30(36)28(23(5)6)32-26(34)19-17-15-13-11-9-2/h22-24,27-28H,8-21H2,1-7H3,(H,31,33)(H,32,34)
InChIKeyPJZYCALRCIHWRN-UHFFFAOYSA-N
XLogP5.85
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate with MolForge

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Related Compounds

butyl 2-(5-chloropentanoylamino)-3-methylbutanoate
CID 91696229
2-(hexadecanoylamino)-3-methylbutanoic acid
CID 3687398
N-[(3S)-2-methyl-4-oxopentan-3-yl]decanamide
CID 158440925
(2S)-3-methyl-2-(tetracosanoylamino)butanoic acid
CID 171117118
(2R)-3-methyl-2-(nonanoylamino)butanoic acid
CID 79010632
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
CID 65448032
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)nonanamide
CID 65450288
methyl (2S)-2-[[6-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoyl]amino]-3-methylbutanoate
CID 177496792
sodium;hydride;(2S)-3-methyl-2-(tetradecanoylamino)butanoic acid
CID 174755034
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
butyl (2S)-3-methyl-2-(3-oxobutanoylamino)butanoate
CID 54507441

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate?
The IUPAC name of 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate (CID 71526155) is 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate.
What is the SMILES notation for 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate?
The canonical SMILES for 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate is CCCCCCCC(=O)NC(C(=O)OCCC(C)OC(=O)C(NC(=O)CCCCCCC)C(C)C)C(C)C.
What is the InChIKey of 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate?
The InChIKey is PJZYCALRCIHWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56N2O6/c1-8-10-12-14-16-18-25(33)31-27(22(3)4)29(35)37-21-20-24(7)38-30(36)28(23(5)6)32-26(34)19-17-15-13-11-9-2/h22-24,27-28H,8-21H2,1-7H3,(H,31,33)(H,32,34).
What are the key properties of 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate?
3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate has a molecular weight of 540.79 g/mol, XLogP of 5.85, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-2-(octanoylamino)butanoyl]oxybutyl 3-methyl-2-(octanoylamino)butanoate is sourced from PubChem (CID 71526155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).