(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate

C44H86N2O5 — CID 159462683

About (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate

(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate (PubChem CID 159462683) has the molecular formula C44H86N2O5 and a molecular weight of 723.18 g/mol. Its IUPAC name is (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate.

Molecular Properties

• Compound Name: (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
• PubChem CID: 159462683
• Molecular Formula: C44H86N2O5
• Molecular Weight: 723.18 g/mol
• Exact Mass: 722.65
• IUPAC Name: (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate
• SMILES: CCCCCCCCCCCCC/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)[C@H](C)O
• InChI: InChI=1S/C25H47NO3.C19H39NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23(21(2)3)26-24(28)29-25(4,5)6;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19(20)17(2)21/h19-21,23H,7-18H2,1-6H3,(H,26,28);15-19,21-22H,3-14,20H2,1-2H3/b20-19+;16-15+/t23-;17-,18-,19-/m00/s1
• InChIKey: LUUFAAASLRSITJ-LOCXKFKYSA-N
• XLogP: 11.67
• TPSA: 121.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.18
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?

The IUPAC name of (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate (CID 159462683) is (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate.

What is the SMILES notation for (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?

The canonical SMILES for (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate is CCCCCCCCCCCCC/C=C/C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.CCCCCCCCCCCCC/C=C/[C@H](O)[C@@H](N)[C@H](C)O.

What is the InChIKey of (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?

The InChIKey is LUUFAAASLRSITJ-LOCXKFKYSA-N. The full InChI is InChI=1S/C25H47NO3.C19H39NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)23(21(2)3)26-24(28)29-25(4,5)6;1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19(20)17(2)21/h19-21,23H,7-18H2,1-6H3,(H,26,28);15-19,21-22H,3-14,20H2,1-2H3/b20-19+;16-15+/t23-;17-,18-,19-/m00/s1.

What are the key properties of (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate?

(E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate has a molecular weight of 723.18 g/mol, XLogP of 11.67, 31 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,2S,3S,4S)-3-aminononadec-5-ene-2,4-diol;tert-butyl N-[(E,3S)-2-methyl-4-oxononadec-5-en-3-yl]carbamate is sourced from PubChem (CID 159462683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).