(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate

C16H23NO4 — CID 156503381

IUPAC(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(2)15(17)16(19)20-10-6-9-14(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11,17H2,1-2H3
InChIKeyTVFMWYLBEHWZDA-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.04
Rot. Bonds8

About (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate

(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate (PubChem CID 156503381) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
PubChem CID156503381
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OCCCC(=O)OCc1ccccc1
InChIInChI=1S/C16H23NO4/c1-12(2)15(17)16(19)20-10-6-9-14(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11,17H2,1-2H3
InChIKeyTVFMWYLBEHWZDA-UHFFFAOYSA-N
XLogP2.04
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-amino-3-methylbutanoyl]oxybutanoic acid;(2H)iodane;methanol;4-[(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoyl]oxybutanoic acid
CID 165073964
benzyl 6-[(2S)-2-aminopropanoyl]oxyhexanoate;hydrochloride
CID 140857151
benzyl 4-propanoyloxybutanoate
CID 163613543
(4-oxo-4-phenylmethoxybutyl) (2S)-3-methyl-2-(phenacylamino)butanoate
CID 171055568
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 4-aminobutanoate;hydrochloride
CID 18707498
benzyl 4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyloxy]butanoate
CID 160546469
4-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]azanium
CID 169430102
4-O-benzyl 1-O-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl] (2S)-2-propan-2-ylbutanedioate;methane;(2S)-4-oxo-4-phenylmethoxy-2-propan-2-ylbutanoic acid
CID 163743052
[4-(chloromethoxy)-4-oxobutyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 68766981
(2S,3S)-2-amino-3-methyl-6-oxo-6-phenylmethoxyhexanoic acid
CID 70073990

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate?
The IUPAC name of (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate (CID 156503381) is (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate.
What is the SMILES notation for (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate?
The canonical SMILES for (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OCCCC(=O)OCc1ccccc1.
What is the InChIKey of (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate?
The InChIKey is TVFMWYLBEHWZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)15(17)16(19)20-10-6-9-14(18)21-11-13-7-4-3-5-8-13/h3-5,7-8,12,15H,6,9-11,17H2,1-2H3.
What are the key properties of (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate?
(4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate has a molecular weight of 293.36 g/mol, XLogP of 2.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylmethoxybutyl) 2-amino-3-methylbutanoate is sourced from PubChem (CID 156503381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).