tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate

C13H18BrNO3 — CID 46900208

IUPACtert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)10(15)11(16)8-5-4-6-9(14)7-8/h4-7,10-11,16H,15H2,1-3H3/t10-,11+/m0/s1
InChIKeyPBJHDLAUVWECPT-WDEREUQCSA-N
MW316.19 g/mol
LogP2.15
Rot. Bonds3

About tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate

tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate (PubChem CID 46900208) has the molecular formula C13H18BrNO3 and a molecular weight of 316.19 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
PubChem CID46900208
Molecular FormulaC13H18BrNO3
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Nametert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@@H](N)[C@H](O)c1cccc(Br)c1
InChIInChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)10(15)11(16)8-5-4-6-9(14)7-8/h4-7,10-11,16H,15H2,1-3H3/t10-,11+/m0/s1
InChIKeyPBJHDLAUVWECPT-WDEREUQCSA-N
XLogP2.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 66205536
(2S)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 174944828
tert-butyl 2-[[(1S)-1-(3-bromophenyl)ethyl]amino]propanoate
CID 81375746
3-(3-bromophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 44630979
tert-butyl (2S,3R)-2-amino-3-(6-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125458790
tert-butyl 2-amino-3-hydroxy-3-pyridin-4-ylpropanoate
CID 165488428
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
2-(3-bromophenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 59825102
3-(3-bromophenyl)-2,3-dihydroxypropanamide
CID 171869213
(3S)-3-(3-bromophenyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 175090057
tert-butyl (2S,3S)-2-amino-3-(2-bromo-3-pyridinyl)-3-hydroxypropanoate
CID 125456888
2-amino-1-(3-bromophenyl)butan-1-ol
CID 43566135

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate?
The IUPAC name of tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate (CID 46900208) is tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate is CC(C)(C)OC(=O)[C@@H](N)[C@H](O)c1cccc(Br)c1.
What is the InChIKey of tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate?
The InChIKey is PBJHDLAUVWECPT-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,3)18-12(17)10(15)11(16)8-5-4-6-9(14)7-8/h4-7,10-11,16H,15H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate?
tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate has a molecular weight of 316.19 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoate is sourced from PubChem (CID 46900208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).