tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate

C15H29NO4 — CID 102155715

IUPACtert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
SMILESCC(=O)[C@@H](C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-9(2)8-12(13(18)10(3)11(4)17)16-14(19)20-15(5,6)7/h9-10,12-13,18H,8H2,1-7H3,(H,16,19)/t10-,12+,13+/m1/s1
InChIKeyICHXSQRCDKRKTE-WXHSDQCUSA-N
MW287.40 g/mol
LogP2.51
Rot. Bonds6

About tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate

tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate (PubChem CID 102155715) has the molecular formula C15H29NO4 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
PubChem CID102155715
Molecular FormulaC15H29NO4
Molecular Weight287.40 g/mol
Exact Mass287.21
IUPAC Nametert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
SMILESCC(=O)[C@@H](C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4/c1-9(2)8-12(13(18)10(3)11(4)17)16-14(19)20-15(5,6)7/h9-10,12-13,18H,8H2,1-7H3,(H,16,19)/t10-,12+,13+/m1/s1
InChIKeyICHXSQRCDKRKTE-WXHSDQCUSA-N
XLogP2.51
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
CID 153432718
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 101382331
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604
tert-butyl N-[(2R,3S)-1,3-dihydroxy-4-methylpentan-2-yl]carbamate
CID 14310881
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl N-[(2R,3S,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-4-methyl-5-oxohexan-2-yl]carbamate
CID 102155717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate (CID 102155715) is tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate is CC(=O)[C@@H](C)[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate?
The InChIKey is ICHXSQRCDKRKTE-WXHSDQCUSA-N. The full InChI is InChI=1S/C15H29NO4/c1-9(2)8-12(13(18)10(3)11(4)17)16-14(19)20-15(5,6)7/h9-10,12-13,18H,8H2,1-7H3,(H,16,19)/t10-,12+,13+/m1/s1.
What are the key properties of tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate?
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate has a molecular weight of 287.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate is sourced from PubChem (CID 102155715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).