tert-butyl (3S)-4-amino-3-hydroxybutanoate

C8H17NO3 — CID 87764254

IUPACtert-butyl (3S)-4-amino-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)CN
InChIInChI=1S/C8H17NO3/c1-8(2,3)12-7(11)4-6(10)5-9/h6,10H,4-5,9H2,1-3H3/t6-/m0/s1
InChIKeyMVLJGLYDXBYQHU-LURJTMIESA-N
MW175.23 g/mol
LogP0.04
Rot. Bonds3

About tert-butyl (3S)-4-amino-3-hydroxybutanoate

tert-butyl (3S)-4-amino-3-hydroxybutanoate (PubChem CID 87764254) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is tert-butyl (3S)-4-amino-3-hydroxybutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-4-amino-3-hydroxybutanoate
PubChem CID87764254
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Nametert-butyl (3S)-4-amino-3-hydroxybutanoate
SMILESCC(C)(C)OC(=O)C[C@H](O)CN
InChIInChI=1S/C8H17NO3/c1-8(2,3)12-7(11)4-6(10)5-9/h6,10H,4-5,9H2,1-3H3/t6-/m0/s1
InChIKeyMVLJGLYDXBYQHU-LURJTMIESA-N
XLogP0.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-amino-3-hydroxybutanoate?
The IUPAC name of tert-butyl (3S)-4-amino-3-hydroxybutanoate (CID 87764254) is tert-butyl (3S)-4-amino-3-hydroxybutanoate.
What is the SMILES notation for tert-butyl (3S)-4-amino-3-hydroxybutanoate?
The canonical SMILES for tert-butyl (3S)-4-amino-3-hydroxybutanoate is CC(C)(C)OC(=O)C[C@H](O)CN.
What is the InChIKey of tert-butyl (3S)-4-amino-3-hydroxybutanoate?
The InChIKey is MVLJGLYDXBYQHU-LURJTMIESA-N. The full InChI is InChI=1S/C8H17NO3/c1-8(2,3)12-7(11)4-6(10)5-9/h6,10H,4-5,9H2,1-3H3/t6-/m0/s1.
What are the key properties of tert-butyl (3S)-4-amino-3-hydroxybutanoate?
tert-butyl (3S)-4-amino-3-hydroxybutanoate has a molecular weight of 175.23 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-amino-3-hydroxybutanoate is sourced from PubChem (CID 87764254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).