tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate

C25H51NO6 — CID 11496323

IUPACtert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H51NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31-20-30-5)23(28)21(19-27)26-24(29)32-25(2,3)4/h21-23,27-28H,6-20H2,1-5H3,(H,26,29)/t21-,22-,23-/m0/s1
InChIKeyBMOWTRHPYKQBQO-VABKMULXSA-N
MW461.68 g/mol
LogP5.31
Rot. Bonds20

About tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate

tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate (PubChem CID 11496323) has the molecular formula C25H51NO6 and a molecular weight of 461.68 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate
PubChem CID11496323
Molecular FormulaC25H51NO6
Molecular Weight461.68 g/mol
Exact Mass461.37
IUPAC Nametert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCC[C@H](OCOC)[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H51NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31-20-30-5)23(28)21(19-27)26-24(29)32-25(2,3)4/h21-23,27-28H,6-20H2,1-5H3,(H,26,29)/t21-,22-,23-/m0/s1
InChIKeyBMOWTRHPYKQBQO-VABKMULXSA-N
XLogP5.31
TPSA97.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.68
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate (CID 11496323) is tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate is CCCCCCCCCCCCCC[C@H](OCOC)[C@@H](O)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate?
The InChIKey is BMOWTRHPYKQBQO-VABKMULXSA-N. The full InChI is InChI=1S/C25H51NO6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(31-20-30-5)23(28)21(19-27)26-24(29)32-25(2,3)4/h21-23,27-28H,6-20H2,1-5H3,(H,26,29)/t21-,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate?
tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate has a molecular weight of 461.68 g/mol, XLogP of 5.31, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4S)-1,3-dihydroxy-4-(methoxymethoxy)octadecan-2-yl]carbamate is sourced from PubChem (CID 11496323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).