tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate

C14H21NO3 — CID 7021090

IUPACtert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10/h4-8,11-12,16H,9,15H2,1-3H3/t11-,12+/m1/s1
InChIKeyITPFEPDHSLWUED-NEPJUHHUSA-N
MW251.33 g/mol
LogP1.26
Rot. Bonds4

About tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate

tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate (PubChem CID 7021090) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
PubChem CID7021090
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)[C@@H](O)[C@H](N)Cc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10/h4-8,11-12,16H,9,15H2,1-3H3/t11-,12+/m1/s1
InChIKeyITPFEPDHSLWUED-NEPJUHHUSA-N
XLogP1.26
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl (2S)-3-amino-2-hydroxy-4-phenylmethoxybutanoate
CID 71433233
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl 4-amino-2-benzyl-4-chloro-3-hydroxybutanoate
CID 21222318
(2S,3S)-3-amino-2-hydroxy-4-phenylbutanamide
CID 57194593
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 172569168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
The IUPAC name of tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate (CID 7021090) is tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate is CC(C)(C)OC(=O)[C@@H](O)[C@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
The InChIKey is ITPFEPDHSLWUED-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)12(16)11(15)9-10-7-5-4-6-8-10/h4-8,11-12,16H,9,15H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate?
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate is sourced from PubChem (CID 7021090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).