(2-bromophenyl)methyl (2S)-2-aminopropanoate

C10H12BrNO2 — CID 82823528

IUPAC(2-bromophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccccc1Br
InChIInChI=1S/C10H12BrNO2/c1-7(12)10(13)14-6-8-4-2-3-5-9(8)11/h2-5,7H,6,12H2,1H3/t7-/m0/s1
InChIKeyXMNYMGJTFMWUBV-ZETCQYMHSA-N
MW258.12 g/mol
LogP1.84
Rot. Bonds3

About (2-bromophenyl)methyl (2S)-2-aminopropanoate

(2-bromophenyl)methyl (2S)-2-aminopropanoate (PubChem CID 82823528) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is (2-bromophenyl)methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl (2S)-2-aminopropanoate
PubChem CID82823528
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name(2-bromophenyl)methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OCc1ccccc1Br
InChIInChI=1S/C10H12BrNO2/c1-7(12)10(13)14-6-8-4-2-3-5-9(8)11/h2-5,7H,6,12H2,1H3/t7-/m0/s1
InChIKeyXMNYMGJTFMWUBV-ZETCQYMHSA-N
XLogP1.84
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromophenyl)methyl 3-amino-2,3-dimethylbutanoate
CID 102132563
(2-bromophenyl)methyl 2-amino-4-hydroxybutanoate
CID 82823628
(2-bromophenyl)methyl 3-(propan-2-ylamino)propanoate
CID 82824277
1-O-[(2-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
benzyl (2S)-2-aminopropanoate
CID 726858
(2-bromophenyl)methyl 2-(methylamino)acetate
CID 82824076
(4-bromophenyl)methyl 2-aminopropanoate
CID 79016894
benzyl 2-amino-3-(2-bromophenyl)propanoate
CID 23133270
(2-bromophenyl)methyl 2-[(2-methylpropan-2-yl)oxy]acetate
CID 23518844
(2-bromophenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 82823326
ethyl 2-amino-3-(2-bromophenyl)propanoate
CID 3302448
4-amino-1-(2-bromophenyl)-5-methylhexan-2-one
CID 116606255

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl (2S)-2-aminopropanoate?
The IUPAC name of (2-bromophenyl)methyl (2S)-2-aminopropanoate (CID 82823528) is (2-bromophenyl)methyl (2S)-2-aminopropanoate.
What is the SMILES notation for (2-bromophenyl)methyl (2S)-2-aminopropanoate?
The canonical SMILES for (2-bromophenyl)methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OCc1ccccc1Br.
What is the InChIKey of (2-bromophenyl)methyl (2S)-2-aminopropanoate?
The InChIKey is XMNYMGJTFMWUBV-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-7(12)10(13)14-6-8-4-2-3-5-9(8)11/h2-5,7H,6,12H2,1H3/t7-/m0/s1.
What are the key properties of (2-bromophenyl)methyl (2S)-2-aminopropanoate?
(2-bromophenyl)methyl (2S)-2-aminopropanoate has a molecular weight of 258.12 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 82823528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).