amino 2-benzyl-3-oxobutanoate;hydrochloride

C11H14ClNO3 — CID 174272636

IUPACamino 2-benzyl-3-oxobutanoate;hydrochloride
SMILESCC(=O)C(Cc1ccccc1)C(=O)ON.Cl
InChIInChI=1S/C11H13NO3.ClH/c1-8(13)10(11(14)15-12)7-9-5-3-2-4-6-9;/h2-6,10H,7,12H2,1H3;1H
InChIKeyLBMFWYKTQSALTK-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.27
Rot. Bonds4

About amino 2-benzyl-3-oxobutanoate;hydrochloride

amino 2-benzyl-3-oxobutanoate;hydrochloride (PubChem CID 174272636) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is amino 2-benzyl-3-oxobutanoate;hydrochloride.

Molecular Properties

Compound Nameamino 2-benzyl-3-oxobutanoate;hydrochloride
PubChem CID174272636
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Nameamino 2-benzyl-3-oxobutanoate;hydrochloride
SMILESCC(=O)C(Cc1ccccc1)C(=O)ON.Cl
InChIInChI=1S/C11H13NO3.ClH/c1-8(13)10(11(14)15-12)7-9-5-3-2-4-6-9;/h2-6,10H,7,12H2,1H3;1H
InChIKeyLBMFWYKTQSALTK-UHFFFAOYSA-N
XLogP1.27
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzyl-3-oxobutanoate
CID 10679785
3-aminooxy-4-phenylbutan-2-one
CID 177137013
3-benzyl-1,1,1-trifluoropentane-2,4-dione
CID 151080618
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
acetylene;(2S)-2-amino-3-phenylpropanoic acid
CID 158164827
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808

Frequently Asked Questions

What is the IUPAC name of amino 2-benzyl-3-oxobutanoate;hydrochloride?
The IUPAC name of amino 2-benzyl-3-oxobutanoate;hydrochloride (CID 174272636) is amino 2-benzyl-3-oxobutanoate;hydrochloride.
What is the SMILES notation for amino 2-benzyl-3-oxobutanoate;hydrochloride?
The canonical SMILES for amino 2-benzyl-3-oxobutanoate;hydrochloride is CC(=O)C(Cc1ccccc1)C(=O)ON.Cl.
What is the InChIKey of amino 2-benzyl-3-oxobutanoate;hydrochloride?
The InChIKey is LBMFWYKTQSALTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3.ClH/c1-8(13)10(11(14)15-12)7-9-5-3-2-4-6-9;/h2-6,10H,7,12H2,1H3;1H.
What are the key properties of amino 2-benzyl-3-oxobutanoate;hydrochloride?
amino 2-benzyl-3-oxobutanoate;hydrochloride has a molecular weight of 243.69 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-benzyl-3-oxobutanoate;hydrochloride is sourced from PubChem (CID 174272636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).