tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate

C14H21NO3 — CID 121345418

IUPACtert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@H](CO)NCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)12(10-16)15-9-11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyNLJWAUBTBITWBZ-LBPRGKRZSA-N
MW251.33 g/mol
LogP1.48
Rot. Bonds5

About tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate

tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate (PubChem CID 121345418) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate
PubChem CID121345418
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nametert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate
SMILESCC(C)(C)OC(=O)[C@H](CO)NCc1ccccc1
InChIInChI=1S/C14H21NO3/c1-14(2,3)18-13(17)12(10-16)15-9-11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3/t12-/m0/s1
InChIKeyNLJWAUBTBITWBZ-LBPRGKRZSA-N
XLogP1.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate?
The IUPAC name of tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate (CID 121345418) is tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate is CC(C)(C)OC(=O)[C@H](CO)NCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate?
The InChIKey is NLJWAUBTBITWBZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,3)18-13(17)12(10-16)15-9-11-7-5-4-6-8-11/h4-8,12,15-16H,9-10H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate?
tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate has a molecular weight of 251.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzylamino)-3-hydroxypropanoate is sourced from PubChem (CID 121345418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).