tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate

C28H52N2O5 — CID 45482337

IUPACtert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C28H52N2O5/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-24(31)27(34)30-23(20-9-7-2)26(33)29-22-25(32)35-28(3,4)5/h23H,6-22H2,1-5H3,(H,29,33)(H,30,34)/t23-/m0/s1
InChIKeyVIGBIKSRXYEAGE-QHCPKHFHSA-N
MW496.73 g/mol
LogP5.78
Rot. Bonds21

About tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate

tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate (PubChem CID 45482337) has the molecular formula C28H52N2O5 and a molecular weight of 496.73 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
PubChem CID45482337
Molecular FormulaC28H52N2O5
Molecular Weight496.73 g/mol
Exact Mass496.39
IUPAC Nametert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C28H52N2O5/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-24(31)27(34)30-23(20-9-7-2)26(33)29-22-25(32)35-28(3,4)5/h23H,6-22H2,1-5H3,(H,29,33)(H,30,34)/t23-/m0/s1
InChIKeyVIGBIKSRXYEAGE-QHCPKHFHSA-N
XLogP5.78
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 55.78
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)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate (CID 45482337) is tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate is CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCCC)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
The InChIKey is VIGBIKSRXYEAGE-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H52N2O5/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-24(31)27(34)30-23(20-9-7-2)26(33)29-22-25(32)35-28(3,4)5/h23H,6-22H2,1-5H3,(H,29,33)(H,30,34)/t23-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate?
tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate has a molecular weight of 496.73 g/mol, XLogP of 5.78, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-2-(2-oxohexadecanoylamino)hexanoyl]amino]acetate is sourced from PubChem (CID 45482337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).