methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride

C15H22ClNO3 — CID 158768943

IUPACmethyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride
SMILESCOC(=O)[C@@H](CC(=O)[C@H](N)C(C)C)c1ccccc1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-10(2)14(16)13(17)9-12(15(18)19-3)11-7-5-4-6-8-11;/h4-8,10,12,14H,9,16H2,1-3H3;1H/t12-,14+;/m0./s1
InChIKeyYGOMHACCNGQXJG-DSHXVJGRSA-N
MW299.80 g/mol
LogP2.31
Rot. Bonds6

About methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride

methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride (PubChem CID 158768943) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride
PubChem CID158768943
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC Namemethyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride
SMILESCOC(=O)[C@@H](CC(=O)[C@H](N)C(C)C)c1ccccc1.Cl
InChIInChI=1S/C15H21NO3.ClH/c1-10(2)14(16)13(17)9-12(15(18)19-3)11-7-5-4-6-8-11;/h4-8,10,12,14H,9,16H2,1-3H3;1H/t12-,14+;/m0./s1
InChIKeyYGOMHACCNGQXJG-DSHXVJGRSA-N
XLogP2.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-amino-2-phenylpentanoate
CID 57041145
methyl (2R)-3-amino-2-phenylpropanoate
CID 7183129
methyl 4-amino-2-phenylbutanoate;hydrochloride
CID 66905089
methyl 3-methylsulfinyl-2-phenylpropanoate
CID 64559431
methyl (2S,5S)-4-oxo-5-phenyl-2-propan-2-ylhexanoate
CID 58340187
methyl 3-methylsulfonyl-2-phenylpropanoate
CID 64560571
methyl 4-cyclohepta-1,3,4,6-tetraen-1-yl-2-phenylpent-4-enoate
CID 143108084
methyl 2-phenylhex-4-enoate
CID 141185877
methyl 2-phenyl-3-trimethylsilyloxypropanoate
CID 552740
methyl 2-phenylheptanoate
CID 143443478
(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376
methyl 3-[bis(2-amino-2-oxoethyl)amino]-2-phenylpropanoate
CID 64567726

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride?
The IUPAC name of methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride (CID 158768943) is methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride.
What is the SMILES notation for methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride?
The canonical SMILES for methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride is COC(=O)[C@@H](CC(=O)[C@H](N)C(C)C)c1ccccc1.Cl.
What is the InChIKey of methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride?
The InChIKey is YGOMHACCNGQXJG-DSHXVJGRSA-N. The full InChI is InChI=1S/C15H21NO3.ClH/c1-10(2)14(16)13(17)9-12(15(18)19-3)11-7-5-4-6-8-11;/h4-8,10,12,14H,9,16H2,1-3H3;1H/t12-,14+;/m0./s1.
What are the key properties of methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride?
methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride has a molecular weight of 299.80 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-amino-6-methyl-4-oxo-2-phenylheptanoate;hydrochloride is sourced from PubChem (CID 158768943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).