acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid

C14H19NO6 — CID 67782455

IUPACacetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(=O)O.CC(C(=O)O)[C@@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO4.C2H4O2/c1-8(11(14)15)10(13)12(16)17-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,8,10H,7,13H2,1H3,(H,14,15);1H3,(H,3,4)/t8?,10-;/m1./s1
InChIKeyAGKXXLUWISIJLJ-JDXSOMNQSA-N
MW297.31 g/mol
LogP0.87
Rot. Bonds5

About acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid

acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 67782455) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Nameacetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID67782455
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Nameacetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid
SMILESCC(=O)O.CC(C(=O)O)[C@@H](N)C(=O)OCc1ccccc1
InChIInChI=1S/C12H15NO4.C2H4O2/c1-8(11(14)15)10(13)12(16)17-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,8,10H,7,13H2,1H3,(H,14,15);1H3,(H,3,4)/t8?,10-;/m1./s1
InChIKeyAGKXXLUWISIJLJ-JDXSOMNQSA-N
XLogP0.87
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl (2S)-2-amino-3-ethylpentanoate
CID 139415997
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-amino-3-hydroxypentanoate
CID 68991672
benzyl (2R)-2,3-diamino-3-phenylpropanoate
CID 18653737
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid (CID 67782455) is acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid is CC(=O)O.CC(C(=O)O)[C@@H](N)C(=O)OCc1ccccc1.
What is the InChIKey of acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is AGKXXLUWISIJLJ-JDXSOMNQSA-N. The full InChI is InChI=1S/C12H15NO4.C2H4O2/c1-8(11(14)15)10(13)12(16)17-7-9-5-3-2-4-6-9;1-2(3)4/h2-6,8,10H,7,13H2,1H3,(H,14,15);1H3,(H,3,4)/t8?,10-;/m1./s1.
What are the key properties of acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid?
acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 297.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3R)-3-amino-2-methyl-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 67782455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).