2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid

C15H19NO4 — CID 80716787

IUPAC2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid
SMILESCC(CC(=O)NC1CCOC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(14(18)19,11-5-3-2-4-6-11)9-13(17)16-12-7-8-20-10-12/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeySBDBLRBCRRHHHC-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.32
Rot. Bonds5

About 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid

2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid (PubChem CID 80716787) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid
PubChem CID80716787
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid
SMILESCC(CC(=O)NC1CCOC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C15H19NO4/c1-15(14(18)19,11-5-3-2-4-6-11)9-13(17)16-12-7-8-20-10-12/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19)
InChIKeySBDBLRBCRRHHHC-UHFFFAOYSA-N
XLogP1.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
3,3-difluoro-N-(oxolan-3-yl)butanamide
CID 130702956
4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
2-(oxolan-3-ylamino)-2-phenylpropan-1-ol
CID 115920302
5-oxo-N-(oxolan-3-yl)-5-phenylpentanamide
CID 86287240
N-(2-methyl-2-phenylpropyl)oxolan-3-amine
CID 63335150
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
2-methyl-2-[4-(oxolan-3-ylcarbamoylamino)phenyl]propanoic acid
CID 80549065
N-[(3S)-oxolan-3-yl]-2,2-diphenylacetamide
CID 96601820
1-benzyl-1-methyl-3-(oxolan-3-yl)urea
CID 115759352
4-amino-4-methyl-N-(oxolan-3-yl)pentanamide
CID 80713467
4-(ethoxyamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 64974001

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid (CID 80716787) is 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid is CC(CC(=O)NC1CCOC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid?
The InChIKey is SBDBLRBCRRHHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(14(18)19,11-5-3-2-4-6-11)9-13(17)16-12-7-8-20-10-12/h2-6,12H,7-10H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid?
2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid is sourced from PubChem (CID 80716787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).