3-amino-2-benzyl-2-methyl-3-oxopropanoic acid

C11H13NO3 — CID 70306177

IUPAC3-amino-2-benzyl-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccccc1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H13NO3/c1-11(9(12)13,10(14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,13)(H,14,15)
InChIKeyFPXCPFOGIUPOSY-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.81
Rot. Bonds4

About 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid

3-amino-2-benzyl-2-methyl-3-oxopropanoic acid (PubChem CID 70306177) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-benzyl-2-methyl-3-oxopropanoic acid
PubChem CID70306177
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-amino-2-benzyl-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1ccccc1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H13NO3/c1-11(9(12)13,10(14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,13)(H,14,15)
InChIKeyFPXCPFOGIUPOSY-UHFFFAOYSA-N
XLogP0.81
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Carbamoyl-2-phenylbutanoic acid
CID 561063
3-Amino-5-phenylpentanoic acid
CID 2733736
3-Amino-2-benzylpropanoic acid
CID 277939
2-Amino-2-benzylmalonic acid
CID 409314
(r)-3-Amino-5-phenylpentanoic acid
CID 7009759
2-Aminomethyl-3-phenyl-propionic acid hydrochloride
CID 53398626
2-Benzyl-N-hydroxy-2-methyl-malonamic acid ethyl ester
CID 10586834
Ethyl 2-benzyl-3-(hydroxyamino)-3-oxopropanoate
CID 10728558
3-Amino-2-benzylbutanoic acid
CID 541835
(R)-3-Amino-2-benzylpropanoic acid
CID 10877716
Ethyl(4-phenylbutyl)propanedioic acid
CID 226206
Methyl 2-carbamoyl-3-phenylpropionate
CID 93642

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid (CID 70306177) is 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid is CC(Cc1ccccc1)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid?
The InChIKey is FPXCPFOGIUPOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-11(9(12)13,10(14)15)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,12,13)(H,14,15).
What are the key properties of 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid?
3-amino-2-benzyl-2-methyl-3-oxopropanoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-benzyl-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 70306177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).