[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C36H59NO6 — CID 14847017

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H59NO6/c1-5-7-9-11-12-13-14-15-19-23-30(26-33-31(34(38)43-33)24-20-10-8-6-2)42-35(39)32(25-28(3)4)37-36(40)41-27-29-21-17-16-18-22-29/h16-18,21-22,28,30-33H,5-15,19-20,23-27H2,1-4H3,(H,37,40)/t30-,31-,32-,33-/m0/s1
InChIKeyOITCZADOYPEICM-YRCZKMHPSA-N
MW601.87 g/mol
LogP9.06
Rot. Bonds24

About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 14847017) has the molecular formula C36H59NO6 and a molecular weight of 601.87 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID14847017
Molecular FormulaC36H59NO6
Molecular Weight601.87 g/mol
Exact Mass601.43
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H59NO6/c1-5-7-9-11-12-13-14-15-19-23-30(26-33-31(34(38)43-33)24-20-10-8-6-2)42-35(39)32(25-28(3)4)37-36(40)41-27-29-21-17-16-18-22-29/h16-18,21-22,28,30-33H,5-15,19-20,23-27H2,1-4H3,(H,37,40)/t30-,31-,32-,33-/m0/s1
InChIKeyOITCZADOYPEICM-YRCZKMHPSA-N
XLogP9.06
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 14847017) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is OITCZADOYPEICM-YRCZKMHPSA-N. The full InChI is InChI=1S/C36H59NO6/c1-5-7-9-11-12-13-14-15-19-23-30(26-33-31(34(38)43-33)24-20-10-8-6-2)42-35(39)32(25-28(3)4)37-36(40)41-27-29-21-17-16-18-22-29/h16-18,21-22,28,30-33H,5-15,19-20,23-27H2,1-4H3,(H,37,40)/t30-,31-,32-,33-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 601.87 g/mol, XLogP of 9.06, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 14847017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).