methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate

C10H12BrNO3 — CID 14314190

IUPACmethyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](N)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8-9,13H,12H2,1H3/t8-,9+/m1/s1
InChIKeyGGEOMIROLXVKST-BDAKNGLRSA-N
MW274.11 g/mol
LogP0.98
Rot. Bonds3

About methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate

methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate (PubChem CID 14314190) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
PubChem CID14314190
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Namemethyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate
SMILESCOC(=O)[C@H](N)[C@@H](O)c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8-9,13H,12H2,1H3/t8-,9+/m1/s1
InChIKeyGGEOMIROLXVKST-BDAKNGLRSA-N
XLogP0.98
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,3R)-3-(4-bromophenyl)-3-hydroxy-2-phenylpropanoate
CID 72545735
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
methyl (2S,3R)-2-amino-3-hydroxy-3-(4-methanethioylperoxyphenyl)propanoate
CID 58339748
methyl 2-(4-bromophenyl)-3-oxobutanoate
CID 82306028
methyl 2-amino-3-(4-bromophenoxy)butanoate
CID 86263225
(2S,3R)-2-amino-3-hydroxy-3-(4-methoxyphenyl)propanoic acid
CID 10965805
ethane;methyl 3-(4-bromophenyl)-2-methylbutanoate
CID 142474459
(1R,2R)-1,2-bis(4-bromophenyl)ethane-1,2-diol
CID 11046931
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
methyl 2-(4-bromophenyl)-3-methoxypropanoate
CID 117245340
methyl (2R)-2-(4-bromophenyl)-2-cyanoacetate
CID 94270675
methyl (2R)-2-acetamido-2-(4-bromophenyl)acetate
CID 94813092

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate (CID 14314190) is methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate is COC(=O)[C@H](N)[C@@H](O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate?
The InChIKey is GGEOMIROLXVKST-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-15-10(14)8(12)9(13)6-2-4-7(11)5-3-6/h2-5,8-9,13H,12H2,1H3/t8-,9+/m1/s1.
What are the key properties of methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate?
methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate has a molecular weight of 274.11 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-amino-3-(4-bromophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 14314190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).