2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid

C22H32N2O4 — CID 70337044

IUPAC2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2cccc(CC(=O)O)c2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O4/c1-24(18-5-3-6-18)22(27)21(23)17-10-8-15(9-11-17)14-28-19-7-2-4-16(12-19)13-20(25)26/h2,4,7,12,15,17-18,21H,3,5-6,8-11,13-14,23H2,1H3,(H,25,26)/t15?,17?,21-/m0/s1
InChIKeyKODPSKUQOADOKO-GRXDXKALSA-N
MW388.51 g/mol
LogP2.84
Rot. Bonds8

About 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid

2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid (PubChem CID 70337044) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
PubChem CID70337044
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
SMILESCN(C(=O)[C@@H](N)C1CCC(COc2cccc(CC(=O)O)c2)CC1)C1CCC1
InChIInChI=1S/C22H32N2O4/c1-24(18-5-3-6-18)22(27)21(23)17-10-8-15(9-11-17)14-28-19-7-2-4-16(12-19)13-20(25)26/h2,4,7,12,15,17-18,21H,3,5-6,8-11,13-14,23H2,1H3,(H,25,26)/t15?,17?,21-/m0/s1
InChIKeyKODPSKUQOADOKO-GRXDXKALSA-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-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid
CID 70337045
2-amino-N-cyclobutyl-N-methyl-2-[4-(phenoxymethyl)cyclohexyl]acetamide
CID 70337987
2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methylsulfonyl]phenyl]acetic acid
CID 70337986
2-[3-(cyclopropylmethoxy)phenyl]acetic acid
CID 61398066
3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]-5-(hydroxymethyl)benzoic acid
CID 143017125
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[4-(methylsulfonylmethyl)phenoxy]methyl]cyclohexyl]acetamide
CID 70338510
(2S)-2-amino-N-cyclobutyl-2-[4-[[3-(1-hydroxyethenyl)-5-methylphenoxy]methyl]cyclohexyl]-N-methylacetamide
CID 143017015
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017076
(2S)-2-amino-N-cyclobutyl-2-[4-[(3-ethylsulfonylphenyl)methoxymethyl]cyclohexyl]-N-methylacetamide
CID 70337479
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 70338370
(2S)-2-amino-N-cyclobutyl-N-methyl-2-[4-[[3-[methyl-[methyl(methylidene)-λ4-sulfanyl]amino]phenyl]methoxymethyl]cyclohexyl]acetamide
CID 143017001
2-[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]acetic acid
CID 70337796

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid (CID 70337044) is 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid is CN(C(=O)[C@@H](N)C1CCC(COc2cccc(CC(=O)O)c2)CC1)C1CCC1.
What is the InChIKey of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
The InChIKey is KODPSKUQOADOKO-GRXDXKALSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-24(18-5-3-6-18)22(27)21(23)17-10-8-15(9-11-17)14-28-19-7-2-4-16(12-19)13-20(25)26/h2,4,7,12,15,17-18,21H,3,5-6,8-11,13-14,23H2,1H3,(H,25,26)/t15?,17?,21-/m0/s1.
What are the key properties of 2-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid?
2-[3-[[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-[3-[[4-[(1S)-1-amino-2-[cyclobutyl(methyl)amino]-2-oxoethyl]cyclohexyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 70337044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).