benzyl 2-amino-3-(2-bromophenyl)propanoate

C16H16BrNO2 — CID 23133270

IUPACbenzyl 2-amino-3-(2-bromophenyl)propanoate
SMILESNC(Cc1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C16H16BrNO2/c17-14-9-5-4-8-13(14)10-15(18)16(19)20-11-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2
InChIKeyFRQLGTRLYODUDR-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.06
Rot. Bonds5

About benzyl 2-amino-3-(2-bromophenyl)propanoate

benzyl 2-amino-3-(2-bromophenyl)propanoate (PubChem CID 23133270) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is benzyl 2-amino-3-(2-bromophenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-amino-3-(2-bromophenyl)propanoate
PubChem CID23133270
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Namebenzyl 2-amino-3-(2-bromophenyl)propanoate
SMILESNC(Cc1ccccc1Br)C(=O)OCc1ccccc1
InChIInChI=1S/C16H16BrNO2/c17-14-9-5-4-8-13(14)10-15(18)16(19)20-11-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2
InChIKeyFRQLGTRLYODUDR-UHFFFAOYSA-N
XLogP3.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2S)-2-amino-3-(2-methylphenyl)propanoate
CID 139716301
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
(2R)-2-amino-3-(2-bromophenyl)propanoic acid
CID 7023575
[2-[[(2R)-2-amino-3-phenylpropanoyl]oxymethyl]phenyl]methyl (2R)-2-amino-3-phenylpropanoate
CID 102020431
(2S)-2-amino-3-(2-bromophenyl)propanoic acid;hydrochloride
CID 51358157
2-amino-3-(2-bromophenyl)propanamide
CID 15926062
benzyl (2R)-2-amino-3-iodopropanoate
CID 11623654
benzyl 2,3-diaminopropanoate
CID 19891176
benzyl 2-amino-4-iodobutanoate
CID 141050594
benzyl (2S)-2-amino-4-bromobutanoate
CID 67264849
benzyl 2-amino-4-bromobutanoate
CID 18467389
(2-bromophenyl)methyl 2-amino-4-hydroxybutanoate
CID 82823628

Frequently Asked Questions

What is the IUPAC name of benzyl 2-amino-3-(2-bromophenyl)propanoate?
The IUPAC name of benzyl 2-amino-3-(2-bromophenyl)propanoate (CID 23133270) is benzyl 2-amino-3-(2-bromophenyl)propanoate.
What is the SMILES notation for benzyl 2-amino-3-(2-bromophenyl)propanoate?
The canonical SMILES for benzyl 2-amino-3-(2-bromophenyl)propanoate is NC(Cc1ccccc1Br)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-amino-3-(2-bromophenyl)propanoate?
The InChIKey is FRQLGTRLYODUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-14-9-5-4-8-13(14)10-15(18)16(19)20-11-12-6-2-1-3-7-12/h1-9,15H,10-11,18H2.
What are the key properties of benzyl 2-amino-3-(2-bromophenyl)propanoate?
benzyl 2-amino-3-(2-bromophenyl)propanoate has a molecular weight of 334.21 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-amino-3-(2-bromophenyl)propanoate is sourced from PubChem (CID 23133270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).