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

C9H19NO3 — CID 66001994

IUPACbutan-2-yl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCCC(C)OC(=O)CC(C)(O)CN
InChIInChI=1S/C9H19NO3/c1-4-7(2)13-8(11)5-9(3,12)6-10/h7,12H,4-6,10H2,1-3H3
InChIKeyWBYVHTDRQFAXRZ-UHFFFAOYSA-N
MW189.25 g/mol
LogP0.43
Rot. Bonds5

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

butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate (PubChem CID 66001994) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Namebutan-2-yl 4-amino-3-hydroxy-3-methylbutanoate
PubChem CID66001994
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Namebutan-2-yl 4-amino-3-hydroxy-3-methylbutanoate
SMILESCCC(C)OC(=O)CC(C)(O)CN
InChIInChI=1S/C9H19NO3/c1-4-7(2)13-8(11)5-9(3,12)6-10/h7,12H,4-6,10H2,1-3H3
InChIKeyWBYVHTDRQFAXRZ-UHFFFAOYSA-N
XLogP0.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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

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Related Compounds

Boc-4-Aminobutyric acid
CID 18470678
ethyl (3R)-4-amino-3-hydroxybutanoate
CID 23630754
4-Amino-3-hydroxy-3-methylbutanoic acid
CID 12419040
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-hydroxybutanoate
CID 412563
Ethyl 4-amino-3-hydroxy-3-methylbutanoate hydrochloride
CID 13528793
ethyl (3S)-4-amino-3-hydroxybutanoate
CID 15458189
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 butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
The IUPAC name of butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate (CID 66001994) is butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
The canonical SMILES for butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate is CCC(C)OC(=O)CC(C)(O)CN.
What is the InChIKey of butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
The InChIKey is WBYVHTDRQFAXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-4-7(2)13-8(11)5-9(3,12)6-10/h7,12H,4-6,10H2,1-3H3.
What are the key properties of butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate?
butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate has a molecular weight of 189.25 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-amino-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 66001994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).