methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride

C5H12ClNO3 — CID 86596723

IUPACmethyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride
SMILESCOC(=O)[C@@H](O)CCN.Cl
InChIInChI=1S/C5H11NO3.ClH/c1-9-5(8)4(7)2-3-6;/h4,7H,2-3,6H2,1H3;1H/t4-;/m0./s1
InChIKeyGEDRSNCJXPPNFI-WCCKRBBISA-N
MW169.61 g/mol
LogP-0.71
Rot. Bonds3

About methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride

methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride (PubChem CID 86596723) has the molecular formula C5H12ClNO3 and a molecular weight of 169.61 g/mol. Its IUPAC name is methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride
PubChem CID86596723
Molecular FormulaC5H12ClNO3
Molecular Weight169.61 g/mol
Exact Mass169.05
IUPAC Namemethyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride
SMILESCOC(=O)[C@@H](O)CCN.Cl
InChIInChI=1S/C5H11NO3.ClH/c1-9-5(8)4(7)2-3-6;/h4,7H,2-3,6H2,1H3;1H/t4-;/m0./s1
InChIKeyGEDRSNCJXPPNFI-WCCKRBBISA-N
XLogP-0.71
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride?
The IUPAC name of methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride (CID 86596723) is methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride?
The canonical SMILES for methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride is COC(=O)[C@@H](O)CCN.Cl.
What is the InChIKey of methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride?
The InChIKey is GEDRSNCJXPPNFI-WCCKRBBISA-N. The full InChI is InChI=1S/C5H11NO3.ClH/c1-9-5(8)4(7)2-3-6;/h4,7H,2-3,6H2,1H3;1H/t4-;/m0./s1.
What are the key properties of methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride?
methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride has a molecular weight of 169.61 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-amino-2-hydroxybutanoate;hydrochloride is sourced from PubChem (CID 86596723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).