benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride

C12H18ClNO2 — CID 11601206

IUPACbenzyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyZIUNABFUHGBCMF-MERQFXBCSA-N
MW243.73 g/mol
LogP2.13
Rot. Bonds4

About benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride

benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride (PubChem CID 11601206) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-methylbutanoate;hydrochloride
PubChem CID11601206
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namebenzyl (2S)-2-amino-3-methylbutanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1
InChIKeyZIUNABFUHGBCMF-MERQFXBCSA-N
XLogP2.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride (CID 11601206) is benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride is CC(C)[C@H](N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
The InChIKey is ZIUNABFUHGBCMF-MERQFXBCSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;/h3-7,9,11H,8,13H2,1-2H3;1H/t11-;/m0./s1.
What are the key properties of benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride?
benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 11601206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).