methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride

C13H20ClNO3 — CID 71528128

IUPACmethyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
SMILESCOC(=O)[C@@H](C)[C@H](O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-9(13(16)17-2)12(15)11(14)8-10-6-4-3-5-7-10;/h3-7,9,11-12,15H,8,14H2,1-2H3;1H/t9-,11-,12-;/m0./s1
InChIKeyFRTNVAVSUVWXDY-LBRAPMIBSA-N
MW273.76 g/mol
LogP1.15
Rot. Bonds5

About methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride

methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride (PubChem CID 71528128) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
PubChem CID71528128
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Namemethyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride
SMILESCOC(=O)[C@@H](C)[C@H](O)[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H19NO3.ClH/c1-9(13(16)17-2)12(15)11(14)8-10-6-4-3-5-7-10;/h3-7,9,11-12,15H,8,14H2,1-2H3;1H/t9-,11-,12-;/m0./s1
InChIKeyFRTNVAVSUVWXDY-LBRAPMIBSA-N
XLogP1.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-[(3-amino-2-hydroxy-4-phenylbutanoyl)amino]-3-methylbutanoate
CID 12988911
methyl (3S,4S)-4-amino-3-hydroxy-5-phenylpentanoate
CID 14453007
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl (2R)-2-benzyl-3-methylbutanoate
CID 59852467
(2S,3S,4S,5S)-2,5-diamino-1,6-diphenylhexane-3,4-diol;bis(2,2,2-trifluoroacetic acid)
CID 24799463
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 2-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119291012

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride?
The IUPAC name of methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride (CID 71528128) is methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride.
What is the SMILES notation for methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride?
The canonical SMILES for methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride is COC(=O)[C@@H](C)[C@H](O)[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride?
The InChIKey is FRTNVAVSUVWXDY-LBRAPMIBSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-9(13(16)17-2)12(15)11(14)8-10-6-4-3-5-7-10;/h3-7,9,11-12,15H,8,14H2,1-2H3;1H/t9-,11-,12-;/m0./s1.
What are the key properties of methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride?
methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride has a molecular weight of 273.76 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-4-amino-3-hydroxy-2-methyl-5-phenylpentanoate;hydrochloride is sourced from PubChem (CID 71528128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).