tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

C16H32N2O5 — CID 59280265

IUPACtert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O5/c1-15(2,3)22-13(20)17-10-8-7-9-12(11-19)18-14(21)23-16(4,5)6/h12,19H,7-11H2,1-6H3,(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyJPXPKCDMMNBHHS-LBPRGKRZSA-N
MW332.44 g/mol
LogP2.57
Rot. Bonds7

About tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate

tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (PubChem CID 59280265) has the molecular formula C16H32N2O5 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
PubChem CID59280265
Molecular FormulaC16H32N2O5
Molecular Weight332.44 g/mol
Exact Mass332.23
IUPAC Nametert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H](CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H32N2O5/c1-15(2,3)22-13(20)17-10-8-7-9-12(11-19)18-14(21)23-16(4,5)6/h12,19H,7-11H2,1-6H3,(H,17,20)(H,18,21)/t12-/m0/s1
InChIKeyJPXPKCDMMNBHHS-LBPRGKRZSA-N
XLogP2.57
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate (CID 59280265) is tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H](CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
The InChIKey is JPXPKCDMMNBHHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H32N2O5/c1-15(2,3)22-13(20)17-10-8-7-9-12(11-19)18-14(21)23-16(4,5)6/h12,19H,7-11H2,1-6H3,(H,17,20)(H,18,21)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate has a molecular weight of 332.44 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate is sourced from PubChem (CID 59280265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).