tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate

C13H17Cl2NO2 — CID 167733258

IUPACtert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)11(16)7-8-6-9(14)4-5-10(8)15/h4-6,11H,7,16H2,1-3H3/t11-/m1/s1
InChIKeyTXNSKLAWORNHHR-LLVKDONJSA-N
MW290.19 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate

tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate (PubChem CID 167733258) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
PubChem CID167733258
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Nametert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](N)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)11(16)7-8-6-9(14)4-5-10(8)15/h4-6,11H,7,16H2,1-3H3/t11-/m1/s1
InChIKeyTXNSKLAWORNHHR-LLVKDONJSA-N
XLogP3.20
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
CID 83226474
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
(2S)-2-[(2,4-dichlorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 67497383
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
1-(2,5-dichlorophenyl)-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724247
3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate?
The IUPAC name of tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate (CID 167733258) is tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate.
What is the SMILES notation for tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate?
The canonical SMILES for tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate is CC(C)(C)OC(=O)[C@H](N)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate?
The InChIKey is TXNSKLAWORNHHR-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-13(2,3)18-12(17)11(16)7-8-6-9(14)4-5-10(8)15/h4-6,11H,7,16H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate?
tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate has a molecular weight of 290.19 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate is sourced from PubChem (CID 167733258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).