sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

C9H16NNaO5 — CID 23679004

IUPACsodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1
InChIKeyGQTHJBOWLPZUOI-FJXQXJEOSA-M
MW241.22 g/mol
LogP-5.37
Rot. Bonds6

About sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate

sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 23679004) has the molecular formula C9H16NNaO5 and a molecular weight of 241.22 g/mol. Its IUPAC name is sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

Compound Namesodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
PubChem CID23679004
Molecular FormulaC9H16NNaO5
Molecular Weight241.22 g/mol
Exact Mass241.09
IUPAC Namesodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate
SMILESCC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1
InChIKeyGQTHJBOWLPZUOI-FJXQXJEOSA-M
XLogP-5.37
TPSA109.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 5-5.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The IUPAC name of sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 23679004) is sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate.
What is the SMILES notation for sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The canonical SMILES for sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
The InChIKey is GQTHJBOWLPZUOI-FJXQXJEOSA-M. The full InChI is InChI=1S/C9H17NO5.Na/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13;/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13);/q;+1/p-1/t7-;/m0./s1.
What are the key properties of sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate?
sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 241.22 g/mol, XLogP of -5.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 23679004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).