(2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate

C6H13NO3 — CID 91820398

IUPAC(2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate
SMILESC[C@@H](CO)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1
InChIKeySDCAQJCTUOFAKD-UHNVWZDZSA-N
MW147.17 g/mol
LogP-2.63
Rot. Bonds4

About (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate

(2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate (PubChem CID 91820398) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Name(2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate
PubChem CID91820398
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate
SMILESC[C@@H](CO)C[C@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1
InChIKeySDCAQJCTUOFAKD-UHNVWZDZSA-N
XLogP-2.63
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-2.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate?
The IUPAC name of (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate (CID 91820398) is (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate.
What is the SMILES notation for (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate?
The canonical SMILES for (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate is C[C@@H](CO)C[C@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate?
The InChIKey is SDCAQJCTUOFAKD-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H13NO3/c1-4(3-8)2-5(7)6(9)10/h4-5,8H,2-3,7H2,1H3,(H,9,10)/t4-,5+/m1/s1.
What are the key properties of (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate?
(2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate has a molecular weight of 147.17 g/mol, XLogP of -2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-azaniumyl-5-hydroxy-4-methylpentanoate is sourced from PubChem (CID 91820398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).