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

C16H21NO4 — CID 60919544

IUPAC2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
SMILESCC(CC(=O)NCC1CCOC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20,13-5-3-2-4-6-13)9-14(18)17-10-12-7-8-21-11-12/h2-6,12H,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyKQLJXLUCSQOPNI-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.57
Rot. Bonds6

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

2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid (PubChem CID 60919544) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
PubChem CID60919544
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
SMILESCC(CC(=O)NCC1CCOC1)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H21NO4/c1-16(15(19)20,13-5-3-2-4-6-13)9-14(18)17-10-12-7-8-21-11-12/h2-6,12H,7-11H2,1H3,(H,17,18)(H,19,20)
InChIKeyKQLJXLUCSQOPNI-UHFFFAOYSA-N
XLogP1.57
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopentylmethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 43529089
2-methyl-4-oxo-4-(oxolan-3-ylamino)-2-phenylbutanoic acid
CID 80716787
4-(carboxymethylamino)-2-methyl-4-oxo-2-phenylbutanoic acid
CID 54868024
N-(cyclopentylmethyl)-3-methyl-3-phenylbutanamide
CID 110307449
2-(tert-butylamino)-N-(oxolan-3-ylmethyl)acetamide
CID 112730307
N-[2-(cyclopropylmethylamino)-2-oxoethyl]-3-hydroxy-3-phenylbutanamide
CID 110026477
2-oxo-2-(oxolan-3-ylmethylamino)acetic acid
CID 62824224
1-[[(3R)-oxolan-3-yl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 95339702
N-(oxolan-3-ylmethyl)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 172876271
2-methyl-3-[3-(oxan-4-yloxy)propanoylamino]-2-phenylpropanoic acid
CID 120700725
2-methyl-N-(oxan-3-ylmethyl)-2-phenylpropan-1-amine
CID 63740219
3-amino-2-methyl-N-(oxolan-3-ylmethyl)-3-phenylpropanamide;hydrochloride
CID 119716804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid?
The IUPAC name of 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid (CID 60919544) is 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid.
What is the SMILES notation for 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid?
The canonical SMILES for 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid is CC(CC(=O)NCC1CCOC1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid?
The InChIKey is KQLJXLUCSQOPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(15(19)20,13-5-3-2-4-6-13)9-14(18)17-10-12-7-8-21-11-12/h2-6,12H,7-11H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid?
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 1.57, 6 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-ylmethylamino)-2-phenylbutanoic acid is sourced from PubChem (CID 60919544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).