4-methyl-2-phenylmethoxycarbonylpentanoic acid

C14H18O4 — CID 54223940

IUPAC4-methyl-2-phenylmethoxycarbonylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-10(2)8-12(13(15)16)14(17)18-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)
InChIKeyQENYEZHZIITSJC-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.48
Rot. Bonds6

About 4-methyl-2-phenylmethoxycarbonylpentanoic acid

4-methyl-2-phenylmethoxycarbonylpentanoic acid (PubChem CID 54223940) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-methyl-2-phenylmethoxycarbonylpentanoic acid.

Molecular Properties

Compound Name4-methyl-2-phenylmethoxycarbonylpentanoic acid
PubChem CID54223940
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-methyl-2-phenylmethoxycarbonylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O4/c1-10(2)8-12(13(15)16)14(17)18-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)
InChIKeyQENYEZHZIITSJC-UHFFFAOYSA-N
XLogP2.48
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
(2S)-4-methyl-2-[(2-methyl-3-oxo-3-phenylmethoxypropyl)amino]pentanoic acid
CID 18661239
benzyl (2S)-2-aminopropanoate
CID 726858
4-amino-2-phenylmethoxycarbonyl-4-sulfamoylbutanoic acid
CID 174331806
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519
(2S)-2-amino-4-methylpentanoic acid;phenylmethoxymethylbenzene
CID 70097248

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-phenylmethoxycarbonylpentanoic acid?
The IUPAC name of 4-methyl-2-phenylmethoxycarbonylpentanoic acid (CID 54223940) is 4-methyl-2-phenylmethoxycarbonylpentanoic acid.
What is the SMILES notation for 4-methyl-2-phenylmethoxycarbonylpentanoic acid?
The canonical SMILES for 4-methyl-2-phenylmethoxycarbonylpentanoic acid is CC(C)CC(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of 4-methyl-2-phenylmethoxycarbonylpentanoic acid?
The InChIKey is QENYEZHZIITSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-10(2)8-12(13(15)16)14(17)18-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 4-methyl-2-phenylmethoxycarbonylpentanoic acid?
4-methyl-2-phenylmethoxycarbonylpentanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-phenylmethoxycarbonylpentanoic acid is sourced from PubChem (CID 54223940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).