2-amino-3-methylbutanoic acid;methyl acetate

C8H17NO4 — CID 174767178

IUPAC2-amino-3-methylbutanoic acid;methyl acetate
SMILESCC(C)C(N)C(=O)O.COC(C)=O
InChIInChI=1S/C5H11NO2.C3H6O2/c1-3(2)4(6)5(7)8;1-3(4)5-2/h3-4H,6H2,1-2H3,(H,7,8);1-2H3
InChIKeyPDVDQXYDZVEXQX-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.23
Rot. Bonds2

About 2-amino-3-methylbutanoic acid;methyl acetate

2-amino-3-methylbutanoic acid;methyl acetate (PubChem CID 174767178) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;methyl acetate.

Molecular Properties

Compound Name2-amino-3-methylbutanoic acid;methyl acetate
PubChem CID174767178
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name2-amino-3-methylbutanoic acid;methyl acetate
SMILESCC(C)C(N)C(=O)O.COC(C)=O
InChIInChI=1S/C5H11NO2.C3H6O2/c1-3(2)4(6)5(7)8;1-3(4)5-2/h3-4H,6H2,1-2H3,(H,7,8);1-2H3
InChIKeyPDVDQXYDZVEXQX-UHFFFAOYSA-N
XLogP0.23
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2S)-2-amino-3-methylbutanoic acid;silyloxysilane
CID 173116914
2-amino-3-methylbutanoic acid;vanadium
CID 175123177
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
bis((2S)-2-amino-3-methylbutanoic acid);sulfane
CID 87598201
silver 2-amino-3-methylbutanoic acid
CID 19021116
2-amino-3-methylbutanoic acid;zinc;dihydrate
CID 175445851
magnesium;(2S)-2-amino-3-methylbutanoic acid;dichloride
CID 159678853
(2S)-2-amino-3-methylbutanoic acid;carbonyl dichloride
CID 87642721
(2S)-2-amino-3-methylbutanamide;(2S)-2-amino-3-methylbutanoic acid
CID 175839028
(2S)-2-amino-3-methylbutanoic acid;benzene;chloromethane
CID 159269253
(2S)-2-amino-3-methylbutanoic acid;formic acid
CID 160949818

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;methyl acetate?
The IUPAC name of 2-amino-3-methylbutanoic acid;methyl acetate (CID 174767178) is 2-amino-3-methylbutanoic acid;methyl acetate.
What is the SMILES notation for 2-amino-3-methylbutanoic acid;methyl acetate?
The canonical SMILES for 2-amino-3-methylbutanoic acid;methyl acetate is CC(C)C(N)C(=O)O.COC(C)=O.
What is the InChIKey of 2-amino-3-methylbutanoic acid;methyl acetate?
The InChIKey is PDVDQXYDZVEXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO2.C3H6O2/c1-3(2)4(6)5(7)8;1-3(4)5-2/h3-4H,6H2,1-2H3,(H,7,8);1-2H3.
What are the key properties of 2-amino-3-methylbutanoic acid;methyl acetate?
2-amino-3-methylbutanoic acid;methyl acetate has a molecular weight of 191.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutanoic acid;methyl acetate is sourced from PubChem (CID 174767178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).