[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate

C25H21NO4 — CID 58743384

IUPAC[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](OC(C)=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H21NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29-22(3)27)21(2)26-24(28)30-25(4,5)6/h20-21,23H,1H2,2-6H3,(H,26,28)/t21-,23-/m0/s1
InChIKeyREFGKBLWMACBPE-GMAHTHKFSA-N
MW399.45 g/mol
LogP4.03
Rot. Bonds4

About [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate

[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate (PubChem CID 58743384) has the molecular formula C25H21NO4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate
PubChem CID58743384
Molecular FormulaC25H21NO4
Molecular Weight399.45 g/mol
Exact Mass399.15
IUPAC Name[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](OC(C)=O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H21NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29-22(3)27)21(2)26-24(28)30-25(4,5)6/h20-21,23H,1H2,2-6H3,(H,26,28)/t21-,23-/m0/s1
InChIKeyREFGKBLWMACBPE-GMAHTHKFSA-N
XLogP4.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate?
The IUPAC name of [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate (CID 58743384) is [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate.
What is the SMILES notation for [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate?
The canonical SMILES for [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C[C@H](OC(C)=O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate?
The InChIKey is REFGKBLWMACBPE-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H21NO4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(29-22(3)27)21(2)26-24(28)30-25(4,5)6/h20-21,23H,1H2,2-6H3,(H,26,28)/t21-,23-/m0/s1.
What are the key properties of [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate?
[(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate has a molecular weight of 399.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octadeca-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecaen-3-yl] acetate is sourced from PubChem (CID 58743384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).