tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate

C19H37NO5 — CID 14478743

IUPACtert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate
SMILESCC(C)C(O)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H37NO5/c1-12(2)15(21)17(23)16(22)14(11-13-9-7-6-8-10-13)20-18(24)25-19(3,4)5/h12-17,21-23H,6-11H2,1-5H3,(H,20,24)/t14-,15?,16?,17?/m0/s1
InChIKeyPXICOCCJFDVNDD-HERJZLIOSA-N
MW359.51 g/mol
LogP2.59
Rot. Bonds7

About tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate

tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate (PubChem CID 14478743) has the molecular formula C19H37NO5 and a molecular weight of 359.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate
PubChem CID14478743
Molecular FormulaC19H37NO5
Molecular Weight359.51 g/mol
Exact Mass359.27
IUPAC Nametert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate
SMILESCC(C)C(O)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H37NO5/c1-12(2)15(21)17(23)16(22)14(11-13-9-7-6-8-10-13)20-18(24)25-19(3,4)5/h12-17,21-23H,6-11H2,1-5H3,(H,20,24)/t14-,15?,16?,17?/m0/s1
InChIKeyPXICOCCJFDVNDD-HERJZLIOSA-N
XLogP2.59
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate (CID 14478743) is tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate is CC(C)C(O)C(O)C(O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate?
The InChIKey is PXICOCCJFDVNDD-HERJZLIOSA-N. The full InChI is InChI=1S/C19H37NO5/c1-12(2)15(21)17(23)16(22)14(11-13-9-7-6-8-10-13)20-18(24)25-19(3,4)5/h12-17,21-23H,6-11H2,1-5H3,(H,20,24)/t14-,15?,16?,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate?
tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate has a molecular weight of 359.51 g/mol, XLogP of 2.59, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyclohexyl-3,4,5-trihydroxy-6-methylheptan-2-yl]carbamate is sourced from PubChem (CID 14478743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).