sodium (2S)-2-hydroxy-4-methylpentanoate

C6H11NaO3 — CID 23663428

IUPACsodium (2S)-2-hydroxy-4-methylpentanoate
SMILESCC(C)C[C@H](O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O3.Na/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);/q;+1/p-1/t5-;/m0./s1
InChIKeyWMPVOYIJOLKBNA-JEDNCBNOSA-M
MW154.14 g/mol
LogP-3.85
Rot. Bonds3

About sodium (2S)-2-hydroxy-4-methylpentanoate

sodium (2S)-2-hydroxy-4-methylpentanoate (PubChem CID 23663428) has the molecular formula C6H11NaO3 and a molecular weight of 154.14 g/mol. Its IUPAC name is sodium (2S)-2-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namesodium (2S)-2-hydroxy-4-methylpentanoate
PubChem CID23663428
Molecular FormulaC6H11NaO3
Molecular Weight154.14 g/mol
Exact Mass154.06
IUPAC Namesodium (2S)-2-hydroxy-4-methylpentanoate
SMILESCC(C)C[C@H](O)C(=O)[O-].[Na+]
InChIInChI=1S/C6H12O3.Na/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);/q;+1/p-1/t5-;/m0./s1
InChIKeyWMPVOYIJOLKBNA-JEDNCBNOSA-M
XLogP-3.85
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.14
LogP ≤ 5-3.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

calcium bis((2S)-2-hydroxy-4-methylpentanoate)
CID 91659042
Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1)
CID 156593906
sodium (2S)-4-methyl-2-nitrosopentanoate
CID 141230508
(2S)-2-amino-4-hydroxypentanedioate
CID 5460078
2-amino-4-methylpentanoate
CID 157437742
sodium;pentakis(2-hydroxypropanoate);thorium(4+)
CID 159864305
disodium;(2S)-2-hydroxybutanedioate
CID 6097189
(2S)-2-amino-4-methylpentanoate;iron(3+)
CID 172736256
tris(2-hydroxy-8-methylnonanoate);methyltin(3+)
CID 161250669
propan-2-yl (2S)-2-hydroxy-4-methylpentanoate
CID 87171732
azanium;sodium;(2S)-2-hydroxybutanedioate
CID 141157633
2,3-dihydroxypropanoate triacetate
CID 22325987

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-hydroxy-4-methylpentanoate?
The IUPAC name of sodium (2S)-2-hydroxy-4-methylpentanoate (CID 23663428) is sodium (2S)-2-hydroxy-4-methylpentanoate.
What is the SMILES notation for sodium (2S)-2-hydroxy-4-methylpentanoate?
The canonical SMILES for sodium (2S)-2-hydroxy-4-methylpentanoate is CC(C)C[C@H](O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (2S)-2-hydroxy-4-methylpentanoate?
The InChIKey is WMPVOYIJOLKBNA-JEDNCBNOSA-M. The full InChI is InChI=1S/C6H12O3.Na/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);/q;+1/p-1/t5-;/m0./s1.
What are the key properties of sodium (2S)-2-hydroxy-4-methylpentanoate?
sodium (2S)-2-hydroxy-4-methylpentanoate has a molecular weight of 154.14 g/mol, XLogP of -3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-hydroxy-4-methylpentanoate is sourced from PubChem (CID 23663428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).