butyl 4-amino-3-hydroxy-3-methylbutanoate

C9H19NO3 — CID 66001992

IUPACbutyl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)(O)CN
InChIInChI=1S/C9H19NO3/c1-3-4-5-13-8(11)6-9(2,12)7-10/h12H,3-7,10H2,1-2H3
InChIKeyNOPQKKQTKAGJJN-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.43
Rot. Bonds6

About butyl 4-amino-3-hydroxy-3-methylbutanoate

butyl 4-amino-3-hydroxy-3-methylbutanoate (PubChem CID 66001992) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is butyl 4-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 4-amino-3-hydroxy-3-methylbutanoate
PubChem CID66001992
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Namebutyl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCCCCOC(=O)CC(C)(O)CN
InChIInChI=1S/C9H19NO3/c1-3-4-5-13-8(11)6-9(2,12)7-10/h12H,3-7,10H2,1-2H3
InChIKeyNOPQKKQTKAGJJN-UHFFFAOYSA-N
XLogP0.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-Amino-3-hydroxy-3-methylbutanoic acid hydrochloride
CID 12419041
Boc-4-Aminobutyric acid
CID 18470678
4-Amino-3-hydroxy-3-methylbutanoic acid
CID 12419040
4-Amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 146627162
(2S)-4-amino-2-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 150156478
tert-butyl (3S)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 121604668
tert-butyl (3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 121604698
Tert-butyl 3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 121604701
Ethyl 4-amino-3-hydroxy-3-methylbutanoate hydrochloride
CID 13528793
4-Amino-2-butoxycarbonylbutanoic acid
CID 54187137
propyl (2S)-2-amino-3-hydroxy-3-methylbutanoate
CID 54444088
4-Amino-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 56923756

Frequently Asked Questions

What is the IUPAC name of butyl 4-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of butyl 4-amino-3-hydroxy-3-methylbutanoate (CID 66001992) is butyl 4-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for butyl 4-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for butyl 4-amino-3-hydroxy-3-methylbutanoate is CCCCOC(=O)CC(C)(O)CN.
What is the InChIKey of butyl 4-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is NOPQKKQTKAGJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-3-4-5-13-8(11)6-9(2,12)7-10/h12H,3-7,10H2,1-2H3.
What are the key properties of butyl 4-amino-3-hydroxy-3-methylbutanoate?
butyl 4-amino-3-hydroxy-3-methylbutanoate has a molecular weight of 189.25 g/mol, XLogP of 0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 66001992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).