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

C11H12BrNO3 — CID 12013697

IUPAC(2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESC[C@@](Cc1ccc(Br)cc1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-11(9(13)14,10(15)16)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)/t11-/m1/s1
InChIKeyQGWCRYQTFZYMME-LLVKDONJSA-N
MW286.12 g/mol
LogP1.57
Rot. Bonds4

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

(2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 12013697) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name(2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID12013697
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name(2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESC[C@@](Cc1ccc(Br)cc1)(C(N)=O)C(=O)O
InChIInChI=1S/C11H12BrNO3/c1-11(9(13)14,10(15)16)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)/t11-/m1/s1
InChIKeyQGWCRYQTFZYMME-LLVKDONJSA-N
XLogP1.57
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 51.57
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-(4-Bromophenyl)-3-methylbutanoic acid
CID 12441778
3-(4-Bromophenyl)-2,2-dimethylpropanoic acid
CID 21186282
3-(4-Bromophenyl)-2-cyano-2-methylpropanoic acid
CID 67148062
2-Amino-3-(4-bromophenyl)-2-methylpropanoic acid hydrochloride
CID 126799865
(2R)-3-amino-2-[(4-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013696
(2R)-3-amino-2-methyl-2-[(4-methylphenyl)methyl]-3-oxopropanoic acid
CID 12013694
2-Benzyl-2-methylmalonamic acid
CID 70306177
(2R)-3-amino-2-benzyl-2-methyl-3-oxopropanoic acid
CID 11264235
6-(4-Bromophenyl)-1-(hydrazinecarbonyl)-4-methylcyclohex-3-ene-1-carboxylic acid
CID 15446012
2-[(4-Bromophenyl)methyl]-2-methylpentanoic acid
CID 16115682
(2R)-2-[(4-bromophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 101907763

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 12013697) is (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid is C[C@@](Cc1ccc(Br)cc1)(C(N)=O)C(=O)O.
What is the InChIKey of (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is QGWCRYQTFZYMME-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-11(9(13)14,10(15)16)6-7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H2,13,14)(H,15,16)/t11-/m1/s1.
What are the key properties of (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid?
(2R)-3-amino-2-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 286.12 g/mol, XLogP of 1.57, 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-[(4-bromophenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 12013697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).