sodium (2S)-2-amino-3-methylbutanoate

C5H10NNaO2 — CID 23681573

IUPACsodium (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO2.Na/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H,7,8);/q;+1/p-1/t4-;/m0./s1
InChIKeyHRXQJPKAYPDDFU-WCCKRBBISA-M
MW139.13 g/mol
LogP-4.28
Rot. Bonds2

About sodium (2S)-2-amino-3-methylbutanoate

sodium (2S)-2-amino-3-methylbutanoate (PubChem CID 23681573) has the molecular formula C5H10NNaO2 and a molecular weight of 139.13 g/mol. Its IUPAC name is sodium (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Namesodium (2S)-2-amino-3-methylbutanoate
PubChem CID23681573
Molecular FormulaC5H10NNaO2
Molecular Weight139.13 g/mol
Exact Mass139.06
IUPAC Namesodium (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)[O-].[Na+]
InChIInChI=1S/C5H11NO2.Na/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H,7,8);/q;+1/p-1/t4-;/m0./s1
InChIKeyHRXQJPKAYPDDFU-WCCKRBBISA-M
XLogP-4.28
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 5-4.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-amino-3-methylbutanoate?
The IUPAC name of sodium (2S)-2-amino-3-methylbutanoate (CID 23681573) is sodium (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for sodium (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for sodium (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-amino-3-methylbutanoate?
The InChIKey is HRXQJPKAYPDDFU-WCCKRBBISA-M. The full InChI is InChI=1S/C5H11NO2.Na/c1-3(2)4(6)5(7)8;/h3-4H,6H2,1-2H3,(H,7,8);/q;+1/p-1/t4-;/m0./s1.
What are the key properties of sodium (2S)-2-amino-3-methylbutanoate?
sodium (2S)-2-amino-3-methylbutanoate has a molecular weight of 139.13 g/mol, XLogP of -4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 23681573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).