tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate

C11H21NO8 — CID 22824281

IUPACtert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C11H21NO8/c1-11(2,3)20-10(19)12-9(18)8(17)7(16)6(15)5(14)4-13/h6-9,13,15-18H,4H2,1-3H3,(H,12,19)/t6-,7+,8-,9?/m0/s1
InChIKeyPTZTUINZFIXZAE-KRBWIIOGSA-N
MW295.29 g/mol
LogP-2.53
Rot. Bonds6

About tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate

tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate (PubChem CID 22824281) has the molecular formula C11H21NO8 and a molecular weight of 295.29 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate
PubChem CID22824281
Molecular FormulaC11H21NO8
Molecular Weight295.29 g/mol
Exact Mass295.13
IUPAC Nametert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO
InChIInChI=1S/C11H21NO8/c1-11(2,3)20-10(19)12-9(18)8(17)7(16)6(15)5(14)4-13/h6-9,13,15-18H,4H2,1-3H3,(H,12,19)/t6-,7+,8-,9?/m0/s1
InChIKeyPTZTUINZFIXZAE-KRBWIIOGSA-N
XLogP-2.53
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.29
LogP ≤ 5-2.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(1-hydroxy-2-methylpropyl)carbamate
CID 23292073
tert-butyl N-(1-hydroxy-2-methoxypropyl)carbamate
CID 87884669
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
tert-butyl N-[(1S)-3-hydroxy-2-oxo-1-phenylpropyl]carbamate
CID 91260238
tert-butyl N-(1-hydroxy-3,3-dimethylbutan-2-yl)carbamate
CID 5067288
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl N-(1-hydroxybutan-2-yl)carbamate
CID 15339785
tert-butyl N-[(1R)-2-hydroxy-1-methoxyethyl]carbamate
CID 51898096
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-(3-oxopentan-2-yl)carbamate
CID 64996768

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate (CID 22824281) is tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate is CC(C)(C)OC(=O)NC(O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)CO.
What is the InChIKey of tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate?
The InChIKey is PTZTUINZFIXZAE-KRBWIIOGSA-N. The full InChI is InChI=1S/C11H21NO8/c1-11(2,3)20-10(19)12-9(18)8(17)7(16)6(15)5(14)4-13/h6-9,13,15-18H,4H2,1-3H3,(H,12,19)/t6-,7+,8-,9?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate?
tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate has a molecular weight of 295.29 g/mol, XLogP of -2.53, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,4R)-1,2,3,4,6-pentahydroxy-5-oxohexyl]carbamate is sourced from PubChem (CID 22824281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).