[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium

C8H18NO3+ — CID 7009962

IUPAC[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
SMILESC[C@H]([NH3+])[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17NO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,9H2,1-4H3/p+1/t5-,6-/m0/s1
InChIKeyKMUQLNSVLPPTEO-WDSKDSINSA-O
MW176.24 g/mol
LogP-0.68
Rot. Bonds2

About [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium

[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium (PubChem CID 7009962) has the molecular formula C8H18NO3+ and a molecular weight of 176.24 g/mol. Its IUPAC name is [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
PubChem CID7009962
Molecular FormulaC8H18NO3+
Molecular Weight176.24 g/mol
Exact Mass176.13
IUPAC Name[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
SMILESC[C@H]([NH3+])[C@H](O)C(=O)OC(C)(C)C
InChIInChI=1S/C8H17NO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,9H2,1-4H3/p+1/t5-,6-/m0/s1
InChIKeyKMUQLNSVLPPTEO-WDSKDSINSA-O
XLogP-0.68
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
(2S,3S)-2-[(1R)-1-hydroxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-methylpentanoic acid
CID 171975694
tert-butyl (3S)-2-hydroxy-4-methyl-3-(methylamino)pentanoate
CID 87855920
tert-butyl 2-fluoropropanoate
CID 91554233
tert-butyl (2S)-2-bromopropanoate
CID 12882378
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxybutanoate
CID 24741474
tert-butyl 3,3-diamino-2-methylpropanoate
CID 18761797
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
[(2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 58669031

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium (CID 7009962) is [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium is C[C@H]([NH3+])[C@H](O)C(=O)OC(C)(C)C.
What is the InChIKey of [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium?
The InChIKey is KMUQLNSVLPPTEO-WDSKDSINSA-O. The full InChI is InChI=1S/C8H17NO3/c1-5(9)6(10)7(11)12-8(2,3)4/h5-6,10H,9H2,1-4H3/p+1/t5-,6-/m0/s1.
What are the key properties of [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium?
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium has a molecular weight of 176.24 g/mol, XLogP of -0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium is sourced from PubChem (CID 7009962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).