(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid

C22H27NO4 — CID 981622

IUPAC(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CN[C@H](CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)17-9-7-16(8-10-17)20(24)13-19(21(25)26)23-14-15-5-11-18(27-4)12-6-15/h5-12,19,23H,13-14H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyRKBUYROKBFJOQA-LJQANCHMSA-N
MW369.46 g/mol
LogP3.81
Rot. Bonds8

About (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid

(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid (PubChem CID 981622) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
PubChem CID981622
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid
SMILESCOc1ccc(CN[C@H](CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)17-9-7-16(8-10-17)20(24)13-19(21(25)26)23-14-15-5-11-18(27-4)12-6-15/h5-12,19,23H,13-14H2,1-4H3,(H,25,26)/t19-/m1/s1
InChIKeyRKBUYROKBFJOQA-LJQANCHMSA-N
XLogP3.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(4-chlorophenyl)methylamino]-4-(4-ethoxyphenyl)-4-oxobutanoic acid
CID 4684660
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449
2-[(4-methoxyphenyl)methylamino]-4-methylsulfanylbutanoic acid
CID 57411888
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;methane;1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 159705023
tert-butyl (2S)-4-amino-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoate
CID 165073199
2-[(4-tert-butylphenyl)methylamino]propanoic acid
CID 43467143
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
4-tert-butyl-N'-[2-(4-methoxyphenyl)acetyl]benzohydrazide
CID 795496
(2R)-2-amino-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 10867909
(3R)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 1271474
1-(4-aminophenyl)-2-[(4-methoxyphenyl)methylamino]butan-1-one
CID 82258145

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid (CID 981622) is (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid is COc1ccc(CN[C@H](CC(=O)c2ccc(C(C)(C)C)cc2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is RKBUYROKBFJOQA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)17-9-7-16(8-10-17)20(24)13-19(21(25)26)23-14-15-5-11-18(27-4)12-6-15/h5-12,19,23H,13-14H2,1-4H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid?
(2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 369.46 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-tert-butylphenyl)-2-[(4-methoxyphenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 981622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).