methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride

C13H18ClNO3 — CID 45262049

IUPACmethyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride
SMILESCOC(=O)CCC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-17-13(16)8-7-12(15)11(14)9-10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3;1H/t11-;/m0./s1
InChIKeySFRIWCFQXCEMDX-MERQFXBCSA-N
MW271.74 g/mol
LogP1.50
Rot. Bonds6

About methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride

methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride (PubChem CID 45262049) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride
PubChem CID45262049
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride
SMILESCOC(=O)CCC(=O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-17-13(16)8-7-12(15)11(14)9-10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3;1H/t11-;/m0./s1
InChIKeySFRIWCFQXCEMDX-MERQFXBCSA-N
XLogP1.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride?
The IUPAC name of methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride (CID 45262049) is methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride.
What is the SMILES notation for methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride?
The canonical SMILES for methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride is COC(=O)CCC(=O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride?
The InChIKey is SFRIWCFQXCEMDX-MERQFXBCSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-17-13(16)8-7-12(15)11(14)9-10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3;1H/t11-;/m0./s1.
What are the key properties of methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride?
methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride is sourced from PubChem (CID 45262049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).