tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate

C30H51NO5 — CID 102013205

IUPACtert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCC(=O)CC[C@@H](OCc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H51NO5/c1-5-6-7-8-9-10-11-12-13-17-20-26(33)21-22-28(35-24-25-18-15-14-16-19-25)27(23-32)31-29(34)36-30(2,3)4/h14-16,18-19,27-28,32H,5-13,17,20-24H2,1-4H3,(H,31,34)/t27-,28+/m0/s1
InChIKeyUBLCJINGPFFCOJ-WUFINQPMSA-N
MW505.74 g/mol
LogP7.12
Rot. Bonds20

About tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate

tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate (PubChem CID 102013205) has the molecular formula C30H51NO5 and a molecular weight of 505.74 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
PubChem CID102013205
Molecular FormulaC30H51NO5
Molecular Weight505.74 g/mol
Exact Mass505.38
IUPAC Nametert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCC(=O)CC[C@@H](OCc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C30H51NO5/c1-5-6-7-8-9-10-11-12-13-17-20-26(33)21-22-28(35-24-25-18-15-14-16-19-25)27(23-32)31-29(34)36-30(2,3)4/h14-16,18-19,27-28,32H,5-13,17,20-24H2,1-4H3,(H,31,34)/t27-,28+/m0/s1
InChIKeyUBLCJINGPFFCOJ-WUFINQPMSA-N
XLogP7.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.74
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S,3S)-1-hydroxy-3-phenylmethoxypent-4-en-2-yl]carbamate
CID 130647619
N-[1-hydroxy-3,4-bis(phenylmethoxy)octadecan-2-yl]hexacosanamide
CID 18007087
dibenzyl 2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]propanedioate
CID 139260871
methyl (2S,3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxybutanoate
CID 102008940
tert-butyl N-[(2S,3S)-3-hydroxy-5-methylidene-1-phenylmethoxyoctadecan-2-yl]carbamate
CID 101457063
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-[[(2R,3R,4S)-1,3,4-trihydroxyoctadecan-2-yl]amino]propan-2-yl]carbamate
CID 44582163
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
CID 46856229
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 14420168
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate (CID 102013205) is tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate is CCCCCCCCCCCCC(=O)CC[C@@H](OCc1ccccc1)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?
The InChIKey is UBLCJINGPFFCOJ-WUFINQPMSA-N. The full InChI is InChI=1S/C30H51NO5/c1-5-6-7-8-9-10-11-12-13-17-20-26(33)21-22-28(35-24-25-18-15-14-16-19-25)27(23-32)31-29(34)36-30(2,3)4/h14-16,18-19,27-28,32H,5-13,17,20-24H2,1-4H3,(H,31,34)/t27-,28+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate has a molecular weight of 505.74 g/mol, XLogP of 7.12, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-1-hydroxy-6-oxo-3-phenylmethoxyoctadecan-2-yl]carbamate is sourced from PubChem (CID 102013205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).