2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid

C22H32N2O4 — CID 70337045

IUPAC2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2ccc(CC(=O)O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O4/c1-24(18-3-2-4-18)22(27)21(23)17-9-5-16(6-10-17)14-28-19-11-7-15(8-12-19)13-20(25)26/h7-8,11-12,16-18,21H,2-6,9-10,13-14,23H2,1H3,(H,25,26)/t16?,17?,21-/m0/s1
InChIKeyUTDBFTIJCZUMDD-BPZDKFOGSA-N
MW388.51 g/mol
LogP2.84
Rot. Bonds8

About 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid

2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid (PubChem CID 70337045) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
PubChem CID70337045
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2ccc(CC(=O)O)cc2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O4/c1-24(18-3-2-4-18)22(27)21(23)17-9-5-16(6-10-17)14-28-19-11-7-15(8-12-19)13-20(25)26/h7-8,11-12,16-18,21H,2-6,9-10,13-14,23H2,1H3,(H,25,26)/t16?,17?,21-/m0/s1
InChIKeyUTDBFTIJCZUMDD-BPZDKFOGSA-N
XLogP2.84
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid (CID 70337045) is 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid is CN(C(=O)[C@@H](N)C1CCC(COc2ccc(CC(=O)O)cc2)CC1)C1CCC1.
What is the InChIKey of 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
The InChIKey is UTDBFTIJCZUMDD-BPZDKFOGSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-24(18-3-2-4-18)22(27)21(23)17-9-5-16(6-10-17)14-28-19-11-7-15(8-12-19)13-20(25)26/h7-8,11-12,16-18,21H,2-6,9-10,13-14,23H2,1H3,(H,25,26)/t16?,17?,21-/m0/s1.
What are the key properties of 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid has a molecular weight of 388.51 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 70337045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).