4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid

C16H22O4 — CID 19087579

IUPAC4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-11(2)9-14(15(17)18)12(3)16(19)20-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,18)
InChIKeyHHKUZUDKCCHXMN-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.11
Rot. Bonds7

About 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid

4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid (PubChem CID 19087579) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
PubChem CID19087579
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O4/c1-11(2)9-14(15(17)18)12(3)16(19)20-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,18)
InChIKeyHHKUZUDKCCHXMN-UHFFFAOYSA-N
XLogP3.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2R)-4-methyl-2-[(2R)-3-[methyl(methylsulfonyl)amino]-1-oxo-1-phenylmethoxypropan-2-yl]pentanoic acid
CID 54057924
benzyl 4-amino-3-benzyl-2-methyl-4-oxobutanoate
CID 90829390
(2S)-4-methyl-2-[[(2R)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]pentanoic acid
CID 10064687
benzyl 3-amino-3,3-dihydroxy-2-methylpropanoate
CID 126485622
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid?
The IUPAC name of 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid (CID 19087579) is 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid is CC(C)CC(C(=O)O)C(C)C(=O)OCc1ccccc1.
What is the InChIKey of 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid?
The InChIKey is HHKUZUDKCCHXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-11(2)9-14(15(17)18)12(3)16(19)20-10-13-7-5-4-6-8-13/h4-8,11-12,14H,9-10H2,1-3H3,(H,17,18).
What are the key properties of 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid?
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid is sourced from PubChem (CID 19087579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).