propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate

C8H17NO3 — CID 54444088

IUPACpropyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
SMILESCCCOC(=O)[C@@H](N)C(C)(C)O
InChIInChI=1S/C8H17NO3/c1-4-5-12-7(10)6(9)8(2,3)11/h6,11H,4-5,9H2,1-3H3/t6-/m1/s1
InChIKeyWQGCWBCDNWKAJR-ZCFIWIBFSA-N
MW175.23 g/mol
LogP0.04
Rot. Bonds4

About propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate

propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate (PubChem CID 54444088) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namepropyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
PubChem CID54444088
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namepropyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
SMILESCCCOC(=O)[C@@H](N)C(C)(C)O
InChIInChI=1S/C8H17NO3/c1-4-5-12-7(10)6(9)8(2,3)11/h6,11H,4-5,9H2,1-3H3/t6-/m1/s1
InChIKeyWQGCWBCDNWKAJR-ZCFIWIBFSA-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 propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate (CID 54444088) is propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate is CCCOC(=O)[C@@H](N)C(C)(C)O.
What is the InChIKey of propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is WQGCWBCDNWKAJR-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H17NO3/c1-4-5-12-7(10)6(9)8(2,3)11/h6,11H,4-5,9H2,1-3H3/t6-/m1/s1.
What are the key properties of propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate?
propyl (2S)-2-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 propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 54444088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).