[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

C15H19NO4 — CID 9128552

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@H](C)C(N)=O)cc1C
InChIInChI=1S/C15H19NO4/c1-9-4-5-12(8-10(9)2)13(17)6-7-14(18)20-11(3)15(16)19/h4-5,8,11H,6-7H2,1-3H3,(H2,16,19)/t11-/m1/s1
InChIKeyRQQPANBYHWTNJN-LLVKDONJSA-N
MW277.32 g/mol
LogP1.68
Rot. Bonds6

About [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate

[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (PubChem CID 9128552) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
PubChem CID9128552
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)O[C@H](C)C(N)=O)cc1C
InChIInChI=1S/C15H19NO4/c1-9-4-5-12(8-10(9)2)13(17)6-7-14(18)20-11(3)15(16)19/h4-5,8,11H,6-7H2,1-3H3,(H2,16,19)/t11-/m1/s1
InChIKeyRQQPANBYHWTNJN-LLVKDONJSA-N
XLogP1.68
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128547
(1-amino-1-oxopropan-2-yl) 4-(4-fluorophenyl)-4-oxobutanoate
CID 3466820
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128500
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55406458
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 51917569
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 46659098
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447
[1-[(1,1-dioxothiolan-3-yl)-ethylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 55425473
[(2R)-1-amino-1-oxopropan-2-yl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856468
6-amino-1-(3,4-dimethylphenyl)-4-methylhexan-1-one
CID 116581624
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128245

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate (CID 9128552) is [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)O[C@H](C)C(N)=O)cc1C.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
The InChIKey is RQQPANBYHWTNJN-LLVKDONJSA-N. The full InChI is InChI=1S/C15H19NO4/c1-9-4-5-12(8-10(9)2)13(17)6-7-14(18)20-11(3)15(16)19/h4-5,8,11H,6-7H2,1-3H3,(H2,16,19)/t11-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate?
[(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate has a molecular weight of 277.32 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate is sourced from PubChem (CID 9128552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).