propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate

C8H17NO3 — CID 66001993

IUPACpropan-2-yl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC(C)OC(=O)CC(C)(O)CN
InChIInChI=1S/C8H17NO3/c1-6(2)12-7(10)4-8(3,11)5-9/h6,11H,4-5,9H2,1-3H3
InChIKeyNGCUPIZADFJKPY-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.04
Rot. Bonds4

About propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate

propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate (PubChem CID 66001993) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 4-amino-3-hydroxy-3-methylbutanoate
PubChem CID66001993
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namepropan-2-yl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCC(C)OC(=O)CC(C)(O)CN
InChIInChI=1S/C8H17NO3/c1-6(2)12-7(10)4-8(3,11)5-9/h6,11H,4-5,9H2,1-3H3
InChIKeyNGCUPIZADFJKPY-UHFFFAOYSA-N
XLogP0.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate (CID 66001993) is propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate is CC(C)OC(=O)CC(C)(O)CN.
What is the InChIKey of propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is NGCUPIZADFJKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3/c1-6(2)12-7(10)4-8(3,11)5-9/h6,11H,4-5,9H2,1-3H3.
What are the key properties of propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate has a molecular weight of 175.23 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 66001993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).