methyl 4-amino-3-phenylbutanoate;hydrochloride

C11H16ClNO2 — CID 68748102

IUPACmethyl 4-amino-3-phenylbutanoate;hydrochloride
SMILESCOC(=O)CC(CN)c1ccccc1.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H
InChIKeyMVMYNIQCBFYUJO-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.71
Rot. Bonds4

About methyl 4-amino-3-phenylbutanoate;hydrochloride

methyl 4-amino-3-phenylbutanoate;hydrochloride (PubChem CID 68748102) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is methyl 4-amino-3-phenylbutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-amino-3-phenylbutanoate;hydrochloride
PubChem CID68748102
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Namemethyl 4-amino-3-phenylbutanoate;hydrochloride
SMILESCOC(=O)CC(CN)c1ccccc1.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H
InChIKeyMVMYNIQCBFYUJO-UHFFFAOYSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
2-methylpropyl (3R)-4-amino-3-phenylbutanoate
CID 2057331
octyl 4-amino-3-phenylbutanoate
CID 69403918
methyl 8-amino-7-phenyloctanoate
CID 10060632
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 4-amino-3-thiophen-3-ylbutanoate
CID 101126903
methyl 4-amino-3-(furan-3-yl)butanoate
CID 66096201
methyl 3-phenylundecanoate
CID 608715
methyl 3-(3-aminopropanoylamino)-3-phenylpropanoate;hydrochloride
CID 119274310
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
(3-amino-2-phenylpropyl) 2-aminoacetate
CID 174564415

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-phenylbutanoate;hydrochloride?
The IUPAC name of methyl 4-amino-3-phenylbutanoate;hydrochloride (CID 68748102) is methyl 4-amino-3-phenylbutanoate;hydrochloride.
What is the SMILES notation for methyl 4-amino-3-phenylbutanoate;hydrochloride?
The canonical SMILES for methyl 4-amino-3-phenylbutanoate;hydrochloride is COC(=O)CC(CN)c1ccccc1.Cl.
What is the InChIKey of methyl 4-amino-3-phenylbutanoate;hydrochloride?
The InChIKey is MVMYNIQCBFYUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9;/h2-6,10H,7-8,12H2,1H3;1H.
What are the key properties of methyl 4-amino-3-phenylbutanoate;hydrochloride?
methyl 4-amino-3-phenylbutanoate;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-phenylbutanoate;hydrochloride is sourced from PubChem (CID 68748102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).