(4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate

C12H16BrNO2 — CID 82823827

IUPAC(4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-8(2)11(14)12(15)16-7-9-3-5-10(13)6-4-9/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyDAIXERFVEMGZCL-NSHDSACASA-N
MW286.17 g/mol
LogP2.48
Rot. Bonds4

About (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate

(4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate (PubChem CID 82823827) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate
PubChem CID82823827
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name(4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OCc1ccc(Br)cc1
InChIInChI=1S/C12H16BrNO2/c1-8(2)11(14)12(15)16-7-9-3-5-10(13)6-4-9/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1
InChIKeyDAIXERFVEMGZCL-NSHDSACASA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate (CID 82823827) is (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is DAIXERFVEMGZCL-NSHDSACASA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-8(2)11(14)12(15)16-7-9-3-5-10(13)6-4-9/h3-6,8,11H,7,14H2,1-2H3/t11-/m0/s1.
What are the key properties of (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate?
(4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 286.17 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 82823827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).