(3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate

C8H15NO4 — CID 7016376

IUPAC(3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1
InChIKeyPUWCNJZIFKBDJQ-YFKPBYRVSA-N
MW189.21 g/mol
LogP-1.92
Rot. Bonds3

About (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate

(3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate (PubChem CID 7016376) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate.

Molecular Properties

Compound Name(3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
PubChem CID7016376
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)[C@@H]([NH3+])CC(=O)[O-]
InChIInChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1
InChIKeyPUWCNJZIFKBDJQ-YFKPBYRVSA-N
XLogP-1.92
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-sulfonatobutanoate
CID 140594232
(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 21119691
[(2S,3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]azanium
CID 7009962
4-bromo-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoate
CID 131740557
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 22352296
tert-butyl (2S)-2-aminopropanoate;dihydrochloride
CID 142726161
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl (2S)-2-(aminomethyl)butanoate
CID 129371399
tert-butyl 2-(hydroxymethyl)butanoate
CID 87790819
2-[(2-methylpropan-2-yl)oxycarbonyl]butanedioic acid
CID 54139200
(3S)-6-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 7010014

Frequently Asked Questions

What is the IUPAC name of (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
The IUPAC name of (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate (CID 7016376) is (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate.
What is the SMILES notation for (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
The canonical SMILES for (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate is CC(C)(C)OC(=O)[C@@H]([NH3+])CC(=O)[O-].
What is the InChIKey of (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
The InChIKey is PUWCNJZIFKBDJQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)5(9)4-6(10)11/h5H,4,9H2,1-3H3,(H,10,11)/t5-/m0/s1.
What are the key properties of (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate?
(3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate has a molecular weight of 189.21 g/mol, XLogP of -1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-azaniumyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate is sourced from PubChem (CID 7016376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).