methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate

C24H44N2O5 — CID 45482342

IUPACmethyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C
InChIInChI=1S/C24H44N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)23(29)26-22(19(2)3)24(30)25-18-21(28)31-4/h19,22H,5-18H2,1-4H3,(H,25,30)(H,26,29)/t22-/m0/s1
InChIKeyYTUSFCGSHYFGGR-QFIPXVFZSA-N
MW440.63 g/mol
LogP4.08
Rot. Bonds19

About methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate

methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate (PubChem CID 45482342) has the molecular formula C24H44N2O5 and a molecular weight of 440.63 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate
PubChem CID45482342
Molecular FormulaC24H44N2O5
Molecular Weight440.63 g/mol
Exact Mass440.33
IUPAC Namemethyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C
InChIInChI=1S/C24H44N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)23(29)26-22(19(2)3)24(30)25-18-21(28)31-4/h19,22H,5-18H2,1-4H3,(H,25,30)(H,26,29)/t22-/m0/s1
InChIKeyYTUSFCGSHYFGGR-QFIPXVFZSA-N
XLogP4.08
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
The IUPAC name of methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate (CID 45482342) is methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C.
What is the InChIKey of methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
The InChIKey is YTUSFCGSHYFGGR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H44N2O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20(27)23(29)26-22(19(2)3)24(30)25-18-21(28)31-4/h19,22H,5-18H2,1-4H3,(H,25,30)(H,26,29)/t22-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate has a molecular weight of 440.63 g/mol, XLogP of 4.08, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate is sourced from PubChem (CID 45482342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).