[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride

C13H20ClNO2 — CID 68669537

IUPAC[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)OC[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-10(2)13(15)16-9-12(14)8-11-6-4-3-5-7-11;/h3-7,10,12H,8-9,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyHZGAKZCNTOOSOL-YDALLXLXSA-N
MW257.76 g/mol
LogP2.18
Rot. Bonds5

About [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride

[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride (PubChem CID 68669537) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
PubChem CID68669537
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
SMILESCC(C)C(=O)OC[C@@H](N)Cc1ccccc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-10(2)13(15)16-9-12(14)8-11-6-4-3-5-7-11;/h3-7,10,12H,8-9,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyHZGAKZCNTOOSOL-YDALLXLXSA-N
XLogP2.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706
(2-amino-3-phenylpropoxy)carbonylazanium
CID 152772339
(2-amino-3-phenylpropyl) 2,2-dimethylpropanoate
CID 20769130
[(2R)-2-amino-3-phenylpropyl] acetate;[(2S)-2-amino-3-phenylpropyl] carbamate
CID 160831000
[(2R)-2-amino-3-phenylpropyl] N-carbamoyl-N-methylcarbamate
CID 118351614
1-(2-amino-3-phenylpropoxy)ethenol
CID 91268849
2-methylpropyl N-(2-amino-3-phenylpropyl)carbamate
CID 90766727
(2-amino-3-phenylpropyl) 2-methylbenzoate
CID 162385429
(2-amino-3-phenylpropyl) carbamate;2,3-dihydroxybutanedioic acid
CID 175923615
(2-amino-3-phenylpropyl) N-(2-amino-2-oxoethyl)carbamate
CID 140687105
(2S)-2-amino-3-phenylpropanoic acid;2-hydroxypropanoic acid;hydrochloride
CID 158951284
(2S)-2-amino-3-phenylpropanoic acid;bis((2S)-2-aminopropanoic acid)
CID 67264912

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride?
The IUPAC name of [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride (CID 68669537) is [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride?
The canonical SMILES for [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride is CC(C)C(=O)OC[C@@H](N)Cc1ccccc1.Cl.
What is the InChIKey of [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride?
The InChIKey is HZGAKZCNTOOSOL-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-10(2)13(15)16-9-12(14)8-11-6-4-3-5-7-11;/h3-7,10,12H,8-9,14H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride?
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride is sourced from PubChem (CID 68669537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).