(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid

C12H15NO3 — CID 12013694

IUPAC(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid
SMILESCc1ccc(C[C@](C)(C(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-8-3-5-9(6-4-8)7-12(2,10(13)14)11(15)16/h3-6H,7H2,1-2H3,(H2,13,14)(H,15,16)/t12-/m1/s1
InChIKeyHUIIQSCCGXEEOV-GFCCVEGCSA-N
MW221.26 g/mol
LogP1.11
Rot. Bonds4

About (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid

(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid (PubChem CID 12013694) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid
PubChem CID12013694
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid
SMILESCc1ccc(C[C@](C)(C(N)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO3/c1-8-3-5-9(6-4-8)7-12(2,10(13)14)11(15)16/h3-6H,7H2,1-2H3,(H2,13,14)(H,15,16)/t12-/m1/s1
InChIKeyHUIIQSCCGXEEOV-GFCCVEGCSA-N
XLogP1.11
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid (CID 12013694) is (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid is Cc1ccc(C[C@](C)(C(N)=O)C(=O)O)cc1.
What is the InChIKey of (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid?
The InChIKey is HUIIQSCCGXEEOV-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-3-5-9(6-4-8)7-12(2,10(13)14)11(15)16/h3-6H,7H2,1-2H3,(H2,13,14)(H,15,16)/t12-/m1/s1.
What are the key properties of (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid?
(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 12013694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).