tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

C26H49N3O5 — CID 134864021

IUPACtert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCNC(=O)NC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H49N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(31)28-20-22-23(30)33-21-29(22)25(32)34-26(2,3)4/h22H,5-21H2,1-4H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyUWEDYFOECXMNRV-QFIPXVFZSA-N
MW483.69 g/mol
LogP5.89
Rot. Bonds17

About tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (PubChem CID 134864021) has the molecular formula C26H49N3O5 and a molecular weight of 483.69 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
PubChem CID134864021
Molecular FormulaC26H49N3O5
Molecular Weight483.69 g/mol
Exact Mass483.37
IUPAC Nametert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate
SMILESCCCCCCCCCCCCCCCCNC(=O)NC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H49N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(31)28-20-22-23(30)33-21-29(22)25(32)34-26(2,3)4/h22H,5-21H2,1-4H3,(H2,27,28,31)/t22-/m0/s1
InChIKeyUWEDYFOECXMNRV-QFIPXVFZSA-N
XLogP5.89
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate (CID 134864021) is tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is CCCCCCCCCCCCCCCCNC(=O)NC[C@H]1C(=O)OCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
The InChIKey is UWEDYFOECXMNRV-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H49N3O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(31)28-20-22-23(30)33-21-29(22)25(32)34-26(2,3)4/h22H,5-21H2,1-4H3,(H2,27,28,31)/t22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate has a molecular weight of 483.69 g/mol, XLogP of 5.89, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(hexadecylcarbamoylamino)methyl]-5-oxo-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134864021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).