tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate

C23H47NO4 — CID 11773995

IUPACtert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h20-21,25-26H,5-19H2,1-4H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyMCEGFLZHNLEUFR-LEWJYISDSA-N
MW401.63 g/mol
LogP5.71
Rot. Bonds17

About tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate (PubChem CID 11773995) has the molecular formula C23H47NO4 and a molecular weight of 401.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate
PubChem CID11773995
Molecular FormulaC23H47NO4
Molecular Weight401.63 g/mol
Exact Mass401.35
IUPAC Nametert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h20-21,25-26H,5-19H2,1-4H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyMCEGFLZHNLEUFR-LEWJYISDSA-N
XLogP5.71
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.63
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate (CID 11773995) is tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate?
The InChIKey is MCEGFLZHNLEUFR-LEWJYISDSA-N. The full InChI is InChI=1S/C23H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)28-23(2,3)4/h20-21,25-26H,5-19H2,1-4H3,(H,24,27)/t20-,21+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate has a molecular weight of 401.63 g/mol, XLogP of 5.71, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 11773995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).