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

C17H18BrNO2 — CID 104983564

IUPAC(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
SMILESN[C@@H](CCc1ccccc1)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c18-15-8-4-7-14(11-15)12-21-17(20)16(19)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12,19H2/t16-/m0/s1
InChIKeyJQYZCLZCSQBNIB-INIZCTEOSA-N
MW348.24 g/mol
LogP3.45
Rot. Bonds6

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

(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate (PubChem CID 104983564) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
PubChem CID104983564
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate
SMILESN[C@@H](CCc1ccccc1)C(=O)OCc1cccc(Br)c1
InChIInChI=1S/C17H18BrNO2/c18-15-8-4-7-14(11-15)12-21-17(20)16(19)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12,19H2/t16-/m0/s1
InChIKeyJQYZCLZCSQBNIB-INIZCTEOSA-N
XLogP3.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromophenyl)methyl 2-aminopentanoate
CID 82824771
(3-bromophenyl)methyl (2R)-2-aminobutanoate
CID 82823732
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983552
benzyl 2-amino-4-bromobutanoate
CID 18467389
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
(2R)-2,5-diamino-6-oxo-6-phenylmethoxyhexanoic acid
CID 57323834
benzyl 2-amino-4-iodobutanoate
CID 141050594
(4S)-4-amino-5-oxo-5-phenylmethoxypentanoic acid
CID 7009632
(3-bromophenyl)methyl 2-sulfanylbenzoate
CID 107018986

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
The IUPAC name of (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate (CID 104983564) is (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate.
What is the SMILES notation for (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
The canonical SMILES for (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate is N[C@@H](CCc1ccccc1)C(=O)OCc1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
The InChIKey is JQYZCLZCSQBNIB-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18BrNO2/c18-15-8-4-7-14(11-15)12-21-17(20)16(19)10-9-13-5-2-1-3-6-13/h1-8,11,16H,9-10,12,19H2/t16-/m0/s1.
What are the key properties of (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate?
(3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate has a molecular weight of 348.24 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl (2S)-2-amino-4-phenylbutanoate is sourced from PubChem (CID 104983564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).