tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate

C11H23NO3 — CID 87855920

IUPACtert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate
SMILESCN[C@@H](C(C)C)C(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO3/c1-7(2)8(12-6)9(13)10(14)15-11(3,4)5/h7-9,12-13H,1-6H3/t8-,9?/m0/s1
InChIKeyAATQYVXLBVRRIV-IENPIDJESA-N
MW217.31 g/mol
LogP0.93
Rot. Bonds4

About tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate

tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate (PubChem CID 87855920) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate
PubChem CID87855920
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Nametert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate
SMILESCN[C@@H](C(C)C)C(O)C(=O)OC(C)(C)C
InChIInChI=1S/C11H23NO3/c1-7(2)8(12-6)9(13)10(14)15-11(3,4)5/h7-9,12-13H,1-6H3/t8-,9?/m0/s1
InChIKeyAATQYVXLBVRRIV-IENPIDJESA-N
XLogP0.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
tert-butyl (2R,3S)-2-hydroxy-3-(methylamino)-3-[(1S,2R)-2-methylcyclopropyl]propanoate
CID 58604811
tert-butyl N-[(3R)-2-amino-4-methylpentan-3-yl]carbamate
CID 83350039
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl (2R,3S)-3-azido-2-hydroxybutanoate
CID 10655692
4-O-tert-butyl 1-O-methyl (3S)-2-hydroxy-3-methylbutanedioate;(3S)-2-hydroxy-3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158944220
tert-butyl (2S)-3-hydroxy-2-(methylamino)propanoate
CID 142791609
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl 2-fluoropropanoate
CID 91554233

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate?
The IUPAC name of tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate (CID 87855920) is tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate.
What is the SMILES notation for tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate?
The canonical SMILES for tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate is CN[C@@H](C(C)C)C(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate?
The InChIKey is AATQYVXLBVRRIV-IENPIDJESA-N. The full InChI is InChI=1S/C11H23NO3/c1-7(2)8(12-6)9(13)10(14)15-11(3,4)5/h7-9,12-13H,1-6H3/t8-,9?/m0/s1.
What are the key properties of tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate?
tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate has a molecular weight of 217.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate is sourced from PubChem (CID 87855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).