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

C10H14ClNO3 — CID 12930233

IUPACbenzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
SMILESCl.N[C@@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C10H13NO3.ClH/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;/h1-5,9,12H,6-7,11H2;1H/t9-;/m0./s1
InChIKeyMGZWCDQAKCHOBX-FVGYRXGTSA-N
MW231.68 g/mol
LogP0.47
Rot. Bonds4

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

benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride (PubChem CID 12930233) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
PubChem CID12930233
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Namebenzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride
SMILESCl.N[C@@H](CO)C(=O)OCc1ccccc1
InChIInChI=1S/C10H13NO3.ClH/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;/h1-5,9,12H,6-7,11H2;1H/t9-;/m0./s1
InChIKeyMGZWCDQAKCHOBX-FVGYRXGTSA-N
XLogP0.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride (CID 12930233) is benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride is Cl.N[C@@H](CO)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
The InChIKey is MGZWCDQAKCHOBX-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO3.ClH/c11-9(6-12)10(13)14-7-8-4-2-1-3-5-8;/h1-5,9,12H,6-7,11H2;1H/t9-;/m0./s1.
What are the key properties of benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride?
benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride has a molecular weight of 231.68 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-hydroxypropanoate;hydrochloride is sourced from PubChem (CID 12930233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).