(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid

C6H11ClO3 — CID 87872460

IUPAC(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
SMILESC[C@H](C(=O)O)C(O)CCCl
InChIInChI=1S/C6H11ClO3/c1-4(6(9)10)5(8)2-3-7/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5?/m0/s1
InChIKeyQKNOIFGHBOGOPQ-ROLXFIACSA-N
MW166.60 g/mol
LogP0.70
Rot. Bonds4

About (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid

(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid (PubChem CID 87872460) has the molecular formula C6H11ClO3 and a molecular weight of 166.60 g/mol. Its IUPAC name is (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
PubChem CID87872460
Molecular FormulaC6H11ClO3
Molecular Weight166.60 g/mol
Exact Mass166.04
IUPAC Name(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
SMILESC[C@H](C(=O)O)C(O)CCCl
InChIInChI=1S/C6H11ClO3/c1-4(6(9)10)5(8)2-3-7/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5?/m0/s1
InChIKeyQKNOIFGHBOGOPQ-ROLXFIACSA-N
XLogP0.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.60
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid?
The IUPAC name of (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid (CID 87872460) is (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid.
What is the SMILES notation for (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid?
The canonical SMILES for (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid is C[C@H](C(=O)O)C(O)CCCl.
What is the InChIKey of (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid?
The InChIKey is QKNOIFGHBOGOPQ-ROLXFIACSA-N. The full InChI is InChI=1S/C6H11ClO3/c1-4(6(9)10)5(8)2-3-7/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5?/m0/s1.
What are the key properties of (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid?
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid has a molecular weight of 166.60 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-3-hydroxy-2-methylpentanoic acid is sourced from PubChem (CID 87872460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).