tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate

C24H49NO5 — CID 162648050

IUPACtert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29-20-28-5)21(19-26)25-23(27)30-24(2,3)4/h21-22,26H,6-20H2,1-5H3,(H,25,27)/t21-,22-/m0/s1
InChIKeyBQQPISJCPOSENN-VXKWHMMOSA-N
MW431.66 g/mol
LogP5.95
Rot. Bonds19

About tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate (PubChem CID 162648050) has the molecular formula C24H49NO5 and a molecular weight of 431.66 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate
PubChem CID162648050
Molecular FormulaC24H49NO5
Molecular Weight431.66 g/mol
Exact Mass431.36
IUPAC Nametert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29-20-28-5)21(19-26)25-23(27)30-24(2,3)4/h21-22,26H,6-20H2,1-5H3,(H,25,27)/t21-,22-/m0/s1
InChIKeyBQQPISJCPOSENN-VXKWHMMOSA-N
XLogP5.95
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.66
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate (CID 162648050) is tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](OCOC)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate?
The InChIKey is BQQPISJCPOSENN-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H49NO5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(29-20-28-5)21(19-26)25-23(27)30-24(2,3)4/h21-22,26H,6-20H2,1-5H3,(H,25,27)/t21-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate has a molecular weight of 431.66 g/mol, XLogP of 5.95, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-hydroxy-3-(methoxymethoxy)heptadecan-2-yl]carbamate is sourced from PubChem (CID 162648050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).