2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine

C23H39NO4 — CID 170167233

IUPAC2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(CC(=O)O)cc1.CC(C)NC(C)C
InChIInChI=1S/C17H24O4.C6H15N/c1-16(2,3)21-15(20)17(4,5)11-13-8-6-12(7-9-13)10-14(18)19;1-5(2)7-6(3)4/h6-9H,10-11H2,1-5H3,(H,18,19);5-7H,1-4H3
InChIKeyAJMBTJXDYCTQPL-UHFFFAOYSA-N
MW393.57 g/mol
LogP4.62
Rot. Bonds7

About 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine

2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine (PubChem CID 170167233) has the molecular formula C23H39NO4 and a molecular weight of 393.57 g/mol. Its IUPAC name is 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine
PubChem CID170167233
Molecular FormulaC23H39NO4
Molecular Weight393.57 g/mol
Exact Mass393.29
IUPAC Name2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(CC(=O)O)cc1.CC(C)NC(C)C
InChIInChI=1S/C17H24O4.C6H15N/c1-16(2,3)21-15(20)17(4,5)11-13-8-6-12(7-9-13)10-14(18)19;1-5(2)7-6(3)4/h6-9H,10-11H2,1-5H3,(H,18,19);5-7H,1-4H3
InChIKeyAJMBTJXDYCTQPL-UHFFFAOYSA-N
XLogP4.62
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine with MolForge

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Related Compounds

2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
CID 57082417
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl 3-[4-[[4-(aminomethyl)anilino]methyl]phenyl]-2,2-dimethylpropanoate
CID 174453472
2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]acetic acid
CID 10730397
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]phenyl]acetic acid
CID 69115403
2-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]phenyl]acetic acid
CID 170835837
2-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethyl]phenyl]acetic acid
CID 14629036
2-[4-[[(2-methylpropan-2-yl)oxyamino]methyl]phenyl]acetic acid
CID 103261398
2-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]oxyphenyl]acetic acid
CID 166866733
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
2-(4-bromophenyl)acetic acid;tert-butyl 2-[[2-(4-bromophenyl)acetyl]amino]acetate
CID 160789359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine (CID 170167233) is 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine is CC(C)(C)OC(=O)C(C)(C)Cc1ccc(CC(=O)O)cc1.CC(C)NC(C)C.
What is the InChIKey of 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine?
The InChIKey is AJMBTJXDYCTQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4.C6H15N/c1-16(2,3)21-15(20)17(4,5)11-13-8-6-12(7-9-13)10-14(18)19;1-5(2)7-6(3)4/h6-9H,10-11H2,1-5H3,(H,18,19);5-7H,1-4H3.
What are the key properties of 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine?
2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine has a molecular weight of 393.57 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]acetic acid;N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 170167233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).