(2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate

C6H13NO3 — CID 26082623

IUPAC(2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate
SMILESC[C@H]([C@@H](C)O)[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m1/s1
InChIKeyOSCCDBFHNMXNME-UOWFLXDJSA-N
MW147.17 g/mol
LogP-2.64
Rot. Bonds3

About (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate

(2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate (PubChem CID 26082623) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate
PubChem CID26082623
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Name(2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate
SMILESC[C@H]([C@@H](C)O)[C@@H]([NH3+])C(=O)[O-]
InChIInChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m1/s1
InChIKeyOSCCDBFHNMXNME-UOWFLXDJSA-N
XLogP-2.64
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-2.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate?
The IUPAC name of (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate (CID 26082623) is (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate.
What is the SMILES notation for (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate?
The canonical SMILES for (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate is C[C@H]([C@@H](C)O)[C@@H]([NH3+])C(=O)[O-].
What is the InChIKey of (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate?
The InChIKey is OSCCDBFHNMXNME-UOWFLXDJSA-N. The full InChI is InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m1/s1.
What are the key properties of (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate?
(2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate has a molecular weight of 147.17 g/mol, XLogP of -2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R)-2-azaniumyl-4-hydroxy-3-methylpentanoate is sourced from PubChem (CID 26082623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).