tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate

C16H34N2O3 — CID 14180894

IUPACtert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate
SMILESCC(C)CNCC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N2O3/c1-11(2)8-13(14(19)10-17-9-12(3)4)18-15(20)21-16(5,6)7/h11-14,17,19H,8-10H2,1-7H3,(H,18,20)/t13-,14?/m0/s1
InChIKeyCMHUPUNJBSPYKA-LSLKUGRBSA-N
MW302.46 g/mol
LogP2.53
Rot. Bonds8

About tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate

tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate (PubChem CID 14180894) has the molecular formula C16H34N2O3 and a molecular weight of 302.46 g/mol. Its IUPAC name is tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate
PubChem CID14180894
Molecular FormulaC16H34N2O3
Molecular Weight302.46 g/mol
Exact Mass302.26
IUPAC Nametert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate
SMILESCC(C)CNCC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N2O3/c1-11(2)8-13(14(19)10-17-9-12(3)4)18-15(20)21-16(5,6)7/h11-14,17,19H,8-10H2,1-7H3,(H,18,20)/t13-,14?/m0/s1
InChIKeyCMHUPUNJBSPYKA-LSLKUGRBSA-N
XLogP2.53
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate (CID 14180894) is tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate is CC(C)CNCC(O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate?
The InChIKey is CMHUPUNJBSPYKA-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H34N2O3/c1-11(2)8-13(14(19)10-17-9-12(3)4)18-15(20)21-16(5,6)7/h11-14,17,19H,8-10H2,1-7H3,(H,18,20)/t13-,14?/m0/s1.
What are the key properties of tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate?
tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate has a molecular weight of 302.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-2-hydroxy-5-methyl-1-(2-methylpropylamino)hexan-3-yl]carbamate is sourced from PubChem (CID 14180894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).