(2S)-2-azaniumyl-2-methylbutanedioate

C5H8NO4- — CID 7015722

IUPAC(2S)-2-azaniumyl-2-methylbutanedioate
SMILESC[C@]([NH3+])(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1
InChIKeyCWAYDJFPMMUKOI-YFKPBYRVSA-M
MW146.12 g/mol
LogP-4.12
Rot. Bonds3

About (2S)-2-azaniumyl-2-methylbutanedioate

(2S)-2-azaniumyl-2-methylbutanedioate (PubChem CID 7015722) has the molecular formula C5H8NO4- and a molecular weight of 146.12 g/mol. Its IUPAC name is (2S)-2-azaniumyl-2-methylbutanedioate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-2-methylbutanedioate
PubChem CID7015722
Molecular FormulaC5H8NO4-
Molecular Weight146.12 g/mol
Exact Mass146.05
IUPAC Name(2S)-2-azaniumyl-2-methylbutanedioate
SMILESC[C@]([NH3+])(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1
InChIKeyCWAYDJFPMMUKOI-YFKPBYRVSA-M
XLogP-4.12
TPSA107.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.12
LogP ≤ 5-4.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-azaniumyl-3-hydroxy-2-methylpropanoate
CID 25202874
hexadecakis(3,3-dimethylbutanoate);tetrakis(hafnium(4+))
CID 139142532
disilver;2-hydroxy-2-methylbutanedioate
CID 23440528
strontium;3,3-dimethylpentanedioate;hydrate
CID 71479044
tris(barium(2+));bis(2-hydroxypropane-1,2,3-tricarboxylate)
CID 90472924
barium(2+);bis(3,3,5,5-tetramethylhexanoate)
CID 164512103
barium(2+);bis(2,2-dimethylpropanoate)
CID 15120173
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
pentapotassium;2-hydroxypropane-1,2,3-tricarboxylate;diacetate
CID 173491967
2,2-bis(2,4,4-trimethylpentan-2-yl)butanedioate
CID 18986971
(2R)-2-azaniumyl-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 6950134
3,3-difluorobutanoate;fluoromethane;hydron;methane
CID 159265772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-2-methylbutanedioate?
The IUPAC name of (2S)-2-azaniumyl-2-methylbutanedioate (CID 7015722) is (2S)-2-azaniumyl-2-methylbutanedioate.
What is the SMILES notation for (2S)-2-azaniumyl-2-methylbutanedioate?
The canonical SMILES for (2S)-2-azaniumyl-2-methylbutanedioate is C[C@]([NH3+])(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-2-methylbutanedioate?
The InChIKey is CWAYDJFPMMUKOI-YFKPBYRVSA-M. The full InChI is InChI=1S/C5H9NO4/c1-5(6,4(9)10)2-3(7)8/h2,6H2,1H3,(H,7,8)(H,9,10)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-2-methylbutanedioate?
(2S)-2-azaniumyl-2-methylbutanedioate has a molecular weight of 146.12 g/mol, XLogP of -4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-2-methylbutanedioate is sourced from PubChem (CID 7015722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).