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

C27H50N2O5 — CID 45482332

IUPACtert-butyl 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)C(C)C
InChIInChI=1S/C27H50N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)25(32)29-24(21(2)3)26(33)28-20-23(31)34-27(4,5)6/h21,24H,7-20H2,1-6H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeyJYXIBQYDIWQOHV-DEOSSOPVSA-N
MW482.71 g/mol
LogP5.25
Rot. Bonds19

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

tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate (PubChem CID 45482332) has the molecular formula C27H50N2O5 and a molecular weight of 482.71 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate
PubChem CID45482332
Molecular FormulaC27H50N2O5
Molecular Weight482.71 g/mol
Exact Mass482.37
IUPAC Nametert-butyl 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)C(C)C
InChIInChI=1S/C27H50N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)25(32)29-24(21(2)3)26(33)28-20-23(31)34-27(4,5)6/h21,24H,7-20H2,1-6H3,(H,28,33)(H,29,32)/t24-/m0/s1
InChIKeyJYXIBQYDIWQOHV-DEOSSOPVSA-N
XLogP5.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 55.25
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 tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate (CID 45482332) is tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
The canonical SMILES for tert-butyl 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)C(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
The InChIKey is JYXIBQYDIWQOHV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H50N2O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-22(30)25(32)29-24(21(2)3)26(33)28-20-23(31)34-27(4,5)6/h21,24H,7-20H2,1-6H3,(H,28,33)(H,29,32)/t24-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate?
tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate has a molecular weight of 482.71 g/mol, XLogP of 5.25, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-3-methyl-2-(2-oxohexadecanoylamino)butanoyl]amino]acetate is sourced from PubChem (CID 45482332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).