tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate

C23H45NO4 — CID 11338535

IUPACtert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/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/h20,25H,5-19H2,1-4H3,(H,24,27)/t20-/m0/s1
InChIKeyLPOMBISEMRIEHC-FQEVSTJZSA-N
MW399.62 g/mol
LogP5.92
Rot. Bonds17

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

tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate (PubChem CID 11338535) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate
PubChem CID11338535
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCCC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H45NO4/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/h20,25H,5-19H2,1-4H3,(H,24,27)/t20-/m0/s1
InChIKeyLPOMBISEMRIEHC-FQEVSTJZSA-N
XLogP5.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxononan-2-yl]carbamate
CID 11523916
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
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tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
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CID 175560019
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-[(2R,3S)-1,3-dihydroxydodecan-2-yl]carbamate
CID 138976837
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
tert-butyl N-[(2S)-1-dodecoxy-3-hydroxypropan-2-yl]carbamate
CID 101232205
(2S)-6-(hexadecanoylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 51340377
tert-butyl N-[(2R)-3-hydroxy-1-(hydroxyamino)-1-oxopropan-2-yl]carbamate
CID 87558504
tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate (CID 11338535) is tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate is CCCCCCCCCCCCCCCC(=O)[C@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate?
The InChIKey is LPOMBISEMRIEHC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H45NO4/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/h20,25H,5-19H2,1-4H3,(H,24,27)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate has a molecular weight of 399.62 g/mol, XLogP of 5.92, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-3-oxooctadecan-2-yl]carbamate is sourced from PubChem (CID 11338535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).